ID: ALA238469

Max Phase: Preclinical

Molecular Formula: C27H24Cl2N4O2

Molecular Weight: 507.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)ccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C27H24Cl2N4O2/c28-21-12-8-18(14-22(21)29)27(35)30-19-9-6-16(7-10-19)25-32-23-13-11-20(15-24(23)33-25)31-26(34)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H,30,35)(H,31,34)(H,32,33)

Standard InChI Key:  HRMCITUOOGVTKS-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: 507.42

Molecular Weight (Monoisotopic): 506.1276

AlogP: 7.31

#Rotatable Bonds: 5

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 5.16

CX LogP: 6.94

CX LogD: 6.93

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.71

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