ID: ALA2298304

Max Phase: Preclinical

Molecular Formula: C22H16N6O3S

Molecular Weight: 444.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H16N6O3S/c23-22-25-19(21(32-22)27-26-17-7-4-8-18(13-17)28(30)31)14-9-11-16(12-10-14)24-20(29)15-5-2-1-3-6-15/h1-13H,(H2,23,25)(H,24,29)/b27-26+

Standard InChI Key:  URJIPUHVTRPGNO-CYYJNZCTSA-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: 444.48

Molecular Weight (Monoisotopic): 444.1005

AlogP: 5.97

#Rotatable Bonds: 6

Polar Surface Area: 135.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.03

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.59

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