Methyl (1r,12r,19r)-12-[(1r)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CED0278640)

Record Information

Version

1.0

Creation Date

2026-08-30 07:43:00 UTC

Update Date

2026-08-30 07:43:00 UTC

SynCED ID

CED0278640

Secondary Accession Numbers

CHEM323935

Identification

Common Name

Methyl (1r,12r,19r)-12-[(1r)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Class

Small Molecule

Description

Methyl (1r,12r,19r)-12-[(1r)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is a compound with the formula C21H26N2O3. It has an average molecular weight of 354.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

354.194 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O

InChI Identifier

InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13-,19+,20+,21+/m1/s1

InChI Key

BKMGDPNQILJWLI-VLCNGCBASA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
234.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.472 Statistical Significance 0.0273 Supporting Reference Compounds 565 E-value 212.684
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.472 Statistical Significance 0.0401 Supporting Reference Compounds 532 E-value 312.253
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.472 Statistical Significance 0.0456 Supporting Reference Compounds 527 E-value 355.304
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.472 Statistical Significance 0.0157 Supporting Reference Compounds 386 E-value 122.457
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.472 Statistical Significance 0.0115 Supporting Reference Compounds 225 E-value 89.3709
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.472 Statistical Significance 0.0127 Supporting Reference Compounds 228 E-value 98.8685
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.472 Statistical Significance 0.0664 Supporting Reference Compounds 955 E-value 517.308
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.472 Statistical Significance 0.0242 Supporting Reference Compounds 340 E-value 188.629
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.358 Statistical Significance 0.2324 Supporting Reference Compounds 1498 E-value 1809.14
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.358 Statistical Significance 0.0645 Supporting Reference Compounds 487 E-value 502.517
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.358 Statistical Significance 0.0559 Supporting Reference Compounds 376 E-value 435.255
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.358 Statistical Significance 0.0863 Supporting Reference Compounds 686 E-value 671.995
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.358 Statistical Significance 0.0468 Supporting Reference Compounds 298 E-value 364.568
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.472 Statistical Significance 0.051 Supporting Reference Compounds 209 E-value 397.109
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.472 Statistical Significance 0.0293 Supporting Reference Compounds 61 E-value 228.332
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.472 Statistical Significance 0.0407 Supporting Reference Compounds 107 E-value 317.002
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.358 Statistical Significance 0.0919 Supporting Reference Compounds 258 E-value 715.434
Click to view 3D structure	Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2	Q9UL51	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 1 E-value 31.4511
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.358 Statistical Significance 0.2121 Supporting Reference Compounds 451 E-value 1651.49
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.241 Low confidence Statistical Significance 0.4627 Supporting Reference Compounds 823 E-value 3601.93
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.268 Low confidence Statistical Significance 0.3806 Supporting Reference Compounds 506 E-value 2963.33
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.247 Low confidence Statistical Significance 0.2568 Supporting Reference Compounds 391 E-value 1999.17
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.241 Low confidence Statistical Significance 0.3946 Supporting Reference Compounds 507 E-value 3071.93
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.247 Low confidence Statistical Significance 0.6424 Supporting Reference Compounds 793 E-value 5001.42
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.268 Low confidence Statistical Significance 0.142 Supporting Reference Compounds 203 E-value 1105.85