Details of the Drug

General Information of Drug (ID: DM8GZAM)

Drug Name
NSC-75308
Synonyms NSC-75308; NSC75308; AC1O4U40; 5,6-dichloro-N-[(E)-[(4-methoxyphenyl)-phenylmethylidene]amino]pyridazin-4-amine
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) 373.2
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H14Cl2N4O
IUPAC Name
5,6-dichloro-N-[(E)-[(4-methoxyphenyl)-phenylmethylidene]amino]pyridazin-4-amine
Canonical SMILES
COC1=CC=C(C=C1)/C(=N/NC2=CN=NC(=C2Cl)Cl)/C3=CC=CC=C3
InChI
InChI=1S/C18H14Cl2N4O/c1-25-14-9-7-13(8-10-14)17(12-5-3-2-4-6-12)23-22-15-11-21-24-18(20)16(15)19/h2-11H,1H3,(H,22,24)/b23-17+
InChIKey
XOZNAUCJQWYKHM-HAVVHWLPSA-N
Cross-matching ID
PubChem CID
6415854
TTD ID
D08AAP

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 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.