ID: ALA397885

Max Phase: Preclinical

Molecular Formula: C34H37N5O4

Molecular Weight: 579.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC12CC3CC(C1)C(=O)C(C3)C2)c1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(O)(C6)C4)C5)cc3)[nH]c2cn1

Standard InChI:  InChI=1S/C34H37N5O4/c40-28-22-6-18-7-23(28)15-33(11-18,14-22)39-30(41)26-8-25-27(16-35-26)38-29(37-25)21-1-3-24(4-2-21)36-31(42)32-9-19-5-20(10-32)13-34(43,12-19)17-32/h1-4,8,16,18-20,22-23,43H,5-7,9-15,17H2,(H,36,42)(H,37,38)(H,39,41)

Standard InChI Key:  SZKLEOCFGGBOCL-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: 579.70

Molecular Weight (Monoisotopic): 579.2846

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.57

CX Basic pKa: 4.54

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -0.97

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