Details of the Drug

General Information of Drug (ID: DMVJZ0C)

Drug Name
1-(9-phenyl-9H-fluoren-9-yl)-1H-1,2,4-triazole
Synonyms CHEMBL376371; 1H-1,2,4-Triazole, 1-(9-phenyl-9H-fluoren-9-yl)-; 828265-51-6; Fluorenyl deriv. 17; BDBM9468; 1-(9-phenyl-9H-fluoren-9-yl)-1H-1,2,4-triazole; CTK3D6011
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) 309.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H15N3
IUPAC Name
1-(9-phenylfluoren-9-yl)-1,2,4-triazole
Canonical SMILES
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=CC=CC=C42)N5C=NC=N5
InChI
InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-22-14-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
InChIKey
KVOFEYRUEAXEJQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11232117
ChEBI ID
CHEMBL376371
CAS Number
828265-51-6
TTD ID
D0GL0L
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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.