ID: ALA240134

Max Phase: Preclinical

Molecular Formula: C34H37N5O3

Molecular Weight: 563.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H37N5O3/c40-29-23-8-21-9-24(29)16-34(14-21,15-23)31(41)36-25-3-1-22(2-4-25)30-37-26-10-28(35-17-27(26)38-30)39-32(42)33-11-18-5-19(12-33)7-20(6-18)13-33/h1-4,10,17-21,23-24H,5-9,11-16H2,(H,36,41)(H,37,38)(H,35,39,42)

Standard InChI Key:  NKURZWVWRFFGCI-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: 563.70

Molecular Weight (Monoisotopic): 563.2896

AlogP: 6.11

#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: 10.29

CX Basic pKa: 5.07

CX LogP: 5.68

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.81

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