[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1h-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate (CED0150894)

Record Information

Version

1.0

Creation Date

2026-08-20 05:29:00 UTC

Update Date

2026-08-20 05:29:00 UTC

Accession Number

CHEM201117

Identification

Common Name

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1h-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate

Class

Small Molecule

Description

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1h-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This organic acid and derivative has the formula C20H21N4O6P and an average molecular weight of 444.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁N₄O₆P

Average Molecular Mass

444.400 g/mol

Monoisotopic Mass

444.120 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H21N4O6P/c1-11(2)14-9-15(17(25)10-18(14)30-31(27,28)29)19-21-22-20(26)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25H,1-3H3,(H,22,26)(H2,27,28,29)

InChI Key

JNWFIPVDEINBAI-UHFFFAOYSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00ba-1203900000-88d2d84fe0d4e840b777	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6341.0	Log mg/kg	[3600:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

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	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	123.936
Click to view 3D structure	Heat shock protein HSP 90-beta	P08238	Humans	Predicted (SEA)	8.95266
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	62.3572
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Heat shock protein 75 kDa, mitochondrial	Q12931	Humans	Predicted (SEA)	12.4559
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	3098.4
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	3097.85
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	3644.51
Click to view 3D structure	Endoplasmin	P41148	Canis lupus familiaris	Predicted (SEA)	24.6782
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	261.651
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	1505.06
Click to view 3D structure	Amine oxidase [flavin-containing] A	Q64133	Mus musculus	Predicted (SEA)	2.72472
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	2557.19
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	6165.5
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	4123.36
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	6184.58
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	6060.25
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	6542.99
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	5058.33
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	4811.7
Click to view 3D structure	Tyrosine-protein kinase HCK	P08631	Humans	Predicted (SEA)	4246.52
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	4604.47
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P78527	Humans	Predicted (SEA)	3124.71
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	4873.67