ID: ALA393953

Max Phase: Preclinical

Molecular Formula: C30H28FN5O2

Molecular Weight: 509.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3F)nc2c1

Standard InChI:  InChI=1S/C30H28FN5O2/c31-23-13-21(33-29(38)30-14-17-9-18(15-30)11-19(10-17)16-30)5-6-22(23)27-34-24-7-4-20(12-25(24)35-27)28(37)36-26-3-1-2-8-32-26/h1-8,12-13,17-19H,9-11,14-16H2,(H,33,38)(H,34,35)(H,32,36,37)

Standard InChI Key:  PCKKPKFDUQCFFO-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: 509.59

Molecular Weight (Monoisotopic): 509.2227

AlogP: 6.17

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.39

CX Basic pKa: 3.77

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.61

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