zimeldine (CED0013676)

Record Information

Version

1.0

Creation Date

2016-06-03 10:24:35 UTC

Update Date

2026-08-19 15:34:54 UTC

Accession Number

CHEM042901

Identification

Common Name

zimeldine

Class

Small Molecule

Description

Zimeldine is an organic compound with the formula C16H17BrN2 and an average molecular weight of 317.23 g/mol. It is classified as a benzenoid. Specifically, zimeldine belongs to the styrenes, a subclass of benzene and substituted derivatives within the organic compounds. Regarding its biological activity, zimeldine acts as an inhibitor for three protein targets: the sodium-dependent serotonin transporter (SLC6A4), amine oxidase [flavin-containing] A (MAOA), and amine oxidase [flavin-containing] B (MAOB). In terms of environmental presence, the compound has been recorded in indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Zimeldine hydrochloride	MeSH
Zimelidine	MeSH
Zimelidine hydrochloride	MeSH
Zimelidin	MeSH
Hydrochloride, zimeldine	MeSH
Zelmid	MeSH
Hydrochloride, zimelidine	MeSH
Normud	ChEMBL

Chemical Formula

C₁₆H₁₇BrN₂

Average Molecular Mass

317.230 g/mol

Monoisotopic Mass

316.058 g/mol

CAS Registry Number

56775-88-3

IUPAC Name

[(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine

Traditional Name

zimelidine

SMILES

[H]\C(CN(C)C)=C(/C1=CC=C(Br)C=C1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

InChI Key

OYPPVKRFBIWMSX-SXGWCWSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Amine
Organonitrogen compound
Organobromide
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.94 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0029000000-958e295d7ad47abb8ee2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06di-4196000000-bd78fb6683128026cfd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aou-3590000000-a7678dd2fe8902783899	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-5c6ca72281628165329f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0029000000-814b11d75f38254bcab5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-3390000000-bb94926701304ef0971f	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
562.0	Log mg/kg	[320:1000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available

Pathways

1 pathway

Zimelidine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Thromboxane-A synthase	P24557	Humans	Predicted (SEA)	31.2175
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2414.18
Click to view 3D structure	Aquaporin-4	P55087	Humans	Predicted (SEA)	14.3243
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2012.01
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1496.57
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	748.053
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	77.6935
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	78.8613
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	43.0506
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1872.43
Click to view 3D structure	Thromboxane A2 receptor	P21731	Humans	Predicted (SEA)	188.395
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	192.443
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	216.343
Click to view 3D structure	Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2	O00469	Humans	Predicted (SEA)	14.3243
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	3212.84
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	4496.57
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Predicted (SEA)	31.0618
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	2399.31
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	2388.02
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1531.06
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	2610.28
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	3300.42
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3998.8
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	3499.4
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	3413.69