ID: ALA222659

Max Phase: Preclinical

Molecular Formula: C30H29N5O2

Molecular Weight: 491.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2c1

Standard InChI:  InChI=1S/C30H29N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36)

Standard InChI Key:  LUPHOOKVGNVAFT-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: 491.60

Molecular Weight (Monoisotopic): 491.2321

AlogP: 6.03

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.86

CX Basic pKa: 4.13

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.44

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]

3. 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]

4. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data