ID: ALA240389

Max Phase: Preclinical

Molecular Formula: C27H32N4O2

Molecular Weight: 444.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)ccc3[nH]2)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C27H32N4O2/c32-26(19-7-3-1-4-8-19)28-21-13-11-18(12-14-21)25-30-23-16-15-22(17-24(23)31-25)29-27(33)20-9-5-2-6-10-20/h11-17,19-20H,1-10H2,(H,28,32)(H,29,33)(H,30,31)

Standard InChI Key:  HVQXNCQKIFTORZ-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: 444.58

Molecular Weight (Monoisotopic): 444.2525

AlogP: 6.27

#Rotatable Bonds: 5

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.55

CX Basic pKa: 5.16

CX LogP: 5.99

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.20

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