Details of the Drug

General Information of Drug (ID: DM96X2U)

Drug Name
NSC-99495
Synonyms NSC-99495; 3-benzo[a]anthracen-12-ylthiophene; CHEMBL1288012; 1236-21-1; AC1N2A41; DTXSID20398719; ZINC1654295; NSC99495; BDBM50332197
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): 1 Molecular Weight (mw) 310.4
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C22H14S
IUPAC Name
3-benzo[a]anthracen-12-ylthiophene
Canonical SMILES
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C(=C32)C5=CSC=C5
InChI
InChI=1S/C22H14S/c1-3-7-19-15(5-1)9-10-17-13-16-6-2-4-8-20(16)22(21(17)19)18-11-12-23-14-18/h1-14H
InChIKey
FJWVAKJBVCNSHF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4043484
CAS Number
1236-21-1
TTD ID
D0S6RL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 2 (NQO2) TTJLP0R NQO2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.