ID: ALA3885470

Max Phase: Preclinical

Molecular Formula: C20H20N4O3S

Molecular Weight: 396.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CN2CCN(c3nc(=O)c4cc([N+](=O)[O-])ccc4s3)CC2)cc1

Standard InChI:  InChI=1S/C20H20N4O3S/c1-14-2-4-15(5-3-14)13-22-8-10-23(11-9-22)20-21-19(25)17-12-16(24(26)27)6-7-18(17)28-20/h2-7,12H,8-11,13H2,1H3

Standard InChI Key:  HNLKEHZPCRCPAU-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: 396.47

Molecular Weight (Monoisotopic): 396.1256

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 79.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.37

CX LogP: 3.77

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -2.06

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