ID: ALA238471

Max Phase: Preclinical

Molecular Formula: C30H26ClN5O3

Molecular Weight: 540.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(C(=O)NC45CC6CC(C4)C(=O)C(C6)C5)ncc3[nH]2)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C30H26ClN5O3/c31-21-5-1-18(2-6-21)28(38)33-22-7-3-17(4-8-22)27-34-23-11-24(32-15-25(23)35-27)29(39)36-30-12-16-9-19(13-30)26(37)20(10-16)14-30/h1-8,11,15-16,19-20H,9-10,12-14H2,(H,33,38)(H,34,35)(H,36,39)

Standard InChI Key:  RDEIXWUZJGOKES-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: 540.02

Molecular Weight (Monoisotopic): 539.1724

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.57

CX Basic pKa: 4.54

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.17

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