ID: ALA373757

Max Phase: Preclinical

Molecular Formula: C35H40N4O2

Molecular Weight: 548.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2c1

Standard InChI:  InChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-6-29-30(13-27)38-31(37-29)26-1-4-28(5-2-26)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40)

Standard InChI Key:  BLMNEKCDIRQQFX-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: 548.73

Molecular Weight (Monoisotopic): 548.3151

AlogP: 7.08

#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: 6.29

CX LogD: 6.29

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.17

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