ID: ALA395451

Max Phase: Preclinical

Molecular Formula: C34H35N5O4

Molecular Weight: 577.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5cc(NC(=O)C67CC8CC(C6)C(=O)C(C8)C7)ncc5[nH]4)cc1)(C3)C2

Standard InChI:  InChI=1S/C34H35N5O4/c40-28-20-5-17-6-21(28)13-33(10-17,12-20)31(42)36-24-3-1-19(2-4-24)30-37-25-9-27(35-16-26(25)38-30)39-32(43)34-11-18-7-22(14-34)29(41)23(8-18)15-34/h1-4,9,16-18,20-23H,5-8,10-15H2,(H,36,42)(H,37,38)(H,35,39,43)

Standard InChI Key:  NACRCYLOROPMDK-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: 577.69

Molecular Weight (Monoisotopic): 577.2689

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.29

CX Basic pKa: 5.07

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.38

Np Likeness Score: -0.77

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