ID: ALA3085094

Max Phase: Preclinical

Molecular Formula: C30H29N5O3

Molecular Weight: 507.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)[C@]45CC6CC(C4)[C@@H](O)C(C6)C5)cc3)nc2c1

Standard InChI:  InChI=1S/C30H29N5O3/c36-26-20-11-17-12-21(26)16-30(14-17,15-20)29(38)32-22-7-4-18(5-8-22)27-33-23-9-6-19(13-24(23)34-27)28(37)35-25-3-1-2-10-31-25/h1-10,13,17,20-21,26,36H,11-12,14-16H2,(H,32,38)(H,33,34)(H,31,35,37)/t17?,20?,21?,26-,30-

Standard InChI Key:  CINMHWQNXVQKRT-LSDVWFDTSA-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: 507.59

Molecular Weight (Monoisotopic): 507.2270

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 120.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.86

CX Basic pKa: 4.13

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.19

References

1. 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