Details of the Drug

General Information of Drug (ID: DMJBQD8)

Drug Name
2-tert-butyl-7-(trifluoromethyl)-9H-carbazole
Synonyms CHEMBL1171079; 2-tert-butyl-7-(trifluoromethyl)-9H-carbazole; ZINC53230612
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) 291.31
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H16F3N
IUPAC Name
2-tert-butyl-7-(trifluoromethyl)-9H-carbazole
Canonical SMILES
CC(C)(C)C1=CC2=C(C=C1)C3=C(N2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H16F3N/c1-16(2,3)10-4-6-12-13-7-5-11(17(18,19)20)9-15(13)21-14(12)8-10/h4-9,21H,1-3H3
InChIKey
XAQHCEWJSXOCDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46855216
ChEBI ID
CHEMBL1171079
TTD ID
D06HLH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kinesin spindle messenger RNA (KIF11 mRNA) TTBGTCW KIF11_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Kinesin spindle protein (KSP) inhibitors with 2,3-fused indole scaffolds. J Med Chem. 2010 Jul 8;53(13):5054-8.