ID: ALA395450

Max Phase: Preclinical

Molecular Formula: C34H39N5O2

Molecular Weight: 549.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ncc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C34H39N5O2/c40-31(33-12-19-5-20(13-33)7-21(6-19)14-33)36-26-3-1-25(2-4-26)30-37-27-11-29(35-18-28(27)38-30)39-32(41)34-15-22-8-23(16-34)10-24(9-22)17-34/h1-4,11,18-24H,5-10,12-17H2,(H,36,40)(H,37,38)(H,35,39,41)

Standard InChI Key:  IHJVBJRIDVXFGR-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: 549.72

Molecular Weight (Monoisotopic): 549.3104

AlogP: 6.93

#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: 10.29

CX Basic pKa: 4.63

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -0.86

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