Details of the Drug

General Information of Drug (ID: DMIS3LN)

Drug Name

3-Amino-4'-amino-trans-stilbene

Synonyms

3,4'-Diaminostilbene; CCRIS 6786; CHEMBL1171628; BRN 3129972; 3-(2-(4-Aminophenyl)ethenyl)benzenamine; Benzenamine, 3-(2-(4-aminophenyl)ethenyl)-; 79305-82-1; 3-[2-(4-aminophenyl)ethenyl]aniline; AC1NYYMC; Stilbene-3,4'-diamine; AC1Q51YO; (E)-Stilbene-3,4'-diamine; SCHEMBL2774636; SCHEMBL2774639; 3-Amino-4''-amino-trans-stilbene; ZINC5161777; BDBM50322063; AKOS030582755; LS-28069; 3-[(E)-2-(4-aminophenyl)ethenyl]aniline; 3-13-00-00512 (Beilstein Handbook Reference)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

210.27

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H14N2
IUPAC Name: 3-[(E)-2-(4-aminophenyl)ethenyl]aniline
Canonical SMILES: C1=CC(=CC(=C1)N)/C=C/C2=CC=C(C=C2)N
InChI: InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2/b5-4+
InChIKey: IXGDBTKLQUHIAX-SNAWJCMRSA-N

Cross-matching ID

PubChem CID: 5844100
CAS Number: 79305-82-1
TTD ID: D0Q6XB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.