ID: ALA3885263

Max Phase: Preclinical

Molecular Formula: C19H16ClN5O4S

Molecular Weight: 445.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(=O)c3cc(Cl)ccc3s2)CC1

Standard InChI:  InChI=1S/C19H16ClN5O4S/c20-12-1-6-16-15(11-12)17(26)22-19(30-16)24-9-7-23(8-10-24)18(27)21-13-2-4-14(5-3-13)25(28)29/h1-6,11H,7-10H2,(H,21,27)

Standard InChI Key:  MFGAWVVUZLQEBQ-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: 445.89

Molecular Weight (Monoisotopic): 445.0612

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 108.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa:

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -2.34

References

1. Chaudhari K, Surana S, Jain P, Patel HM..  (2016)  Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB.,  124  [PMID:27569197] [10.1016/j.ejmech.2016.08.034]

Source

Source(1):

• Scientific Literature