ID: ALA223973

Max Phase: Preclinical

Molecular Formula: C31H28Cl2N4O2

Molecular Weight: 559.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C31H28Cl2N4O2/c32-24-7-3-21(12-25(24)33)29(38)34-23-5-1-20(2-6-23)28-35-26-8-4-22(13-27(26)36-28)30(39)37-31-14-17-9-18(15-31)11-19(10-17)16-31/h1-8,12-13,17-19H,9-11,14-16H2,(H,34,38)(H,35,36)(H,37,39)

Standard InChI Key:  VDGGZLBDFFGRFQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 559.50

Molecular Weight (Monoisotopic): 558.1589

AlogP: 7.49

#Rotatable Bonds: 5

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.03

CX Basic pKa: 4.35

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.36

References

1. Richards ML, Lio SC, Sinha A, Tieu KK, Sircar JC..  (2004)  Novel 2-(substituted phenyl)benzimidazole derivatives with potent activity against IgE, cytokines, and CD23 for the treatment of allergy and asthma.,  47  (26): [PMID:15588078] [10.1021/jm049288j]

2. Banie H, Sinha A, Thomas RJ, Sircar JC, Richards ML..  (2007)  2-phenylimidazopyridines, a new series of Golgi compounds with potent antiviral activity.,  50  (24): [PMID:17973358] [10.1021/jm0704907]

Source

Source(1):

• Scientific Literature