ID: ALA3885295

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N4OS2

Molecular Weight: 451.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1nc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C19H16Cl2N4OS2/c20-12-1-4-14(5-2-12)22-18(27)24-7-9-25(10-8-24)19-23-17(26)15-11-13(21)3-6-16(15)28-19/h1-6,11H,7-10H2,(H,22,27)

Standard InChI Key:  QYQYZJLWGKLINU-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: 451.40

Molecular Weight (Monoisotopic): 450.0143

AlogP: 4.48

#Rotatable Bonds: 2

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -2.16

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