Details of the Drug

General Information of Drug (ID: DMFM60H)

Drug Name
3,4'-(Ethane-1,2-diyl)dibenzenamine
Synonyms CHEMBL1172396; 3,4'-Ethylenedianiline; BDBM50322062
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 212.29
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H16N2
IUPAC Name
3-[2-(4-aminophenyl)ethyl]aniline
Canonical SMILES
C1=CC(=CC(=C1)N)CCC2=CC=C(C=C2)N
InChI
InChI=1S/C14H16N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10H,4-5,15-16H2
InChIKey
INOLZHNXGZQKJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13580711
ChEBI ID
CHEMBL1172396
TTD ID
D08KLN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.