6-({[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-methyl-amino}-methyl)-3''-ethoxy-biphenyl-3-carbonitrile

ID: ALA426063

Chembl Id: CHEMBL426063

PubChem CID: 44394934

Max Phase: Preclinical

Molecular Formula: C29H27N5O

Molecular Weight: 461.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1

Standard InChI:  InChI=1S/C29H27N5O/c1-3-35-28-6-4-5-25(14-28)29-13-24(16-31)11-12-26(29)19-33(2)20-27-17-32-21-34(27)18-23-9-7-22(15-30)8-10-23/h4-14,17,21H,3,18-20H2,1-2H3

Standard InChI Key:  DGTSSSGHGKXRIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA426063

   4-[[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methyl-methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.57

Molecular Weight (Monoisotopic): 461.2216

AlogP: 5.37

#Rotatable Bonds: 9

Polar Surface Area: 77.87

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.39

CX LogP: 4.95

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.27

References

1. Lin NH, Wang L, Wang X, Wang GT, Cohen J, Gu WZ, Zhang H, Rosenberg SH, Sham HL..  (2004)  Synthesis and biological evaluation of 1-benzyl-5-(3-biphenyl-2-yl-propyl)-1H-imidazole as novel farnesyltransferase inhibitor.,  14  (20): [PMID:15380198] [10.1016/j.bmcl.2004.07.083]

Source

Source(1):

• Scientific Literature