Details of the Drug

General Information of Drug (ID: DMLBCE5)

Drug Name

1-(1-Benzyl-2-biphenyl-4-yl-ethyl)-1H-imidazole

Synonyms

CHEMBL491222; AC1LAA5O; 1-(1-Benzyl-2-biphenyl-4-yl-ethyl)-1H-imidazole; BDBM50263812; 1-[1-benzyl-2-(4-phenylphenyl)ethyl]imidazole; 1-[1-phenyl-3-(4-phenylphenyl)propan-2-yl]imidazole; 1H-Imidazole, 1-[2-[1,1'-biphenyl]-4-yl-1-(phenylmethyl)ethyl]-

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)

338.4

Topological Polar Surface Area (xlogp)

5.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C24H22N2
IUPAC Name: 1-[1-phenyl-3-(4-phenylphenyl)propan-2-yl]imidazole
Canonical SMILES: C1=CC=C(C=C1)CC(CC2=CC=C(C=C2)C3=CC=CC=C3)N4C=CN=C4
InChI: InChI=1S/C24H22N2/c1-3-7-20(8-4-1)17-24(26-16-15-25-19-26)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-16,19,24H,17-18H2
InChIKey: BHZGAVDQPKAVLD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 510040
TTD ID: D0D7GG

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

1	CYP19 (aromatase): exploring the scaffold flexibility for novel selective inhibitors. Bioorg Med Chem. 2008 Sep 15;16(18):8349-58.
2	Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3	Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4	Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
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.