ID: ALA3885269

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N3OS

Molecular Weight: 406.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C19H17Cl2N3OS/c20-14-3-1-13(2-4-14)12-23-7-9-24(10-8-23)19-22-18(25)16-11-15(21)5-6-17(16)26-19/h1-6,11H,7-10,12H2

Standard InChI Key:  SKARATQJVMFXMM-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: 406.34

Molecular Weight (Monoisotopic): 405.0469

AlogP: 4.29

#Rotatable Bonds: 3

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.57

CX LogP: 4.53

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.91

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