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

Topological Polar Surface Area (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
CAS Number: 828265-51-6
TTD ID: D0GL0L

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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5	Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7	Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.