4-[5-(5-Naphthalen-1-yl-indol-1-ylmethyl)-imidazol-1-ylmethyl]-benzonitrile

ID: ALA194073

Chembl Id: CHEMBL194073

PubChem CID: 23646778

Max Phase: Preclinical

Molecular Formula: C30H22N4

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1

Standard InChI:  InChI=1S/C30H22N4/c31-17-22-8-10-23(11-9-22)19-34-21-32-18-27(34)20-33-15-14-26-16-25(12-13-30(26)33)29-7-3-5-24-4-1-2-6-28(24)29/h1-16,18,21H,19-20H2

Standard InChI Key:  GMRZSXNEOIVFAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA194073

   4-[(5-{[5-(naphthalen-1-yl)-1H-indol-1-yl]methyl}-1H-imidazol-1-yl)methyl]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: 438.53

Molecular Weight (Monoisotopic): 438.1844

AlogP: 6.63

#Rotatable Bonds: 5

Polar Surface Area: 46.54

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.57

CX LogP: 6.26

CX LogD: 6.22

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.05

References

1. Li Q, Woods KW, Wang W, Lin NH, Claiborne A, Gu WZ, Cohen J, Stoll VS, Hutchins C, Frost D, Rosenberg SH, Sham HL..  (2005)  Design, synthesis, and activity of achiral analogs of 2-quinolones and indoles as non-thiol farnesyltransferase inhibitors.,  15  (8): [PMID:15808463] [10.1016/j.bmcl.2005.02.062]

Source

Source(1):

• Scientific Literature