ID: ALA241197

Max Phase: Preclinical

Molecular Formula: C32H31N5O4

Molecular Weight: 549.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5cc(C(=O)Nc6ccccn6)ccc5[nH]4)cc1)(C3)C2

Standard InChI:  InChI=1S/C32H31N5O4/c1-18(38)41-28-22-12-19-13-23(28)17-32(15-19,16-22)31(40)34-24-8-5-20(6-9-24)29-35-25-10-7-21(14-26(25)36-29)30(39)37-27-4-2-3-11-33-27/h2-11,14,19,22-23,28H,12-13,15-17H2,1H3,(H,34,40)(H,35,36)(H,33,37,39)

Standard InChI Key:  KWKUYLHJEAXHRB-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: 549.63

Molecular Weight (Monoisotopic): 549.2376

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 126.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.86

CX Basic pKa: 4.13

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.93

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