ID: ALA239335

Max Phase: Preclinical

Molecular Formula: C26H31N5O2

Molecular Weight: 445.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)ncc3[nH]2)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C26H31N5O2/c32-25(18-7-3-1-4-8-18)28-20-13-11-17(12-14-20)24-29-21-15-23(27-16-22(21)30-24)31-26(33)19-9-5-2-6-10-19/h11-16,18-19H,1-10H2,(H,28,32)(H,29,30)(H,27,31,33)

Standard InChI Key:  MXIQUEWGKHJMKI-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: 445.57

Molecular Weight (Monoisotopic): 445.2478

AlogP: 5.66

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa: 5.07

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.23

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