ID: ALA240133

Max Phase: Preclinical

Molecular Formula: C34H39N5O2

Molecular Weight: 549.72

Molecule Type: Small molecule

Representations

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

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

Standard InChI Key:  BOVLJEHCWHCQPQ-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: 6.48

#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: 9.57

CX Basic pKa: 4.54

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -1.06

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