ID: ALA2298306

Max Phase: Preclinical

Molecular Formula: C22H16ClN5OS

Molecular Weight: 433.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2cccc(Cl)c2)s1

Standard InChI:  InChI=1S/C22H16ClN5OS/c23-16-7-4-8-18(13-16)27-28-21-19(26-22(24)30-21)14-9-11-17(12-10-14)25-20(29)15-5-2-1-3-6-15/h1-13H,(H2,24,26)(H,25,29)/b28-27+

Standard InChI Key:  YBRBZAYJLNOMEC-BYYHNAKLSA-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: 433.92

Molecular Weight (Monoisotopic): 433.0764

AlogP: 6.71

#Rotatable Bonds: 5

Polar Surface Area: 92.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.03

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.54

References

1. Yadlapalli RK, Chourasia OP, Jogi MP, Podile AR, Perali RS.  (2013)  Design, synthesis and in vitro antimicrobial activity of novel phenylbenzamido-aminothiazole-based azasterol mimics,  22  (6): [10.1007/s00044-012-0314-5]

Source

Source(1):

• Scientific Literature