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
ChEBI ID
CHEMBL1288012
CAS Number
1236-21-1
TTD ID
D0S6RL
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
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.