ID: ALA4536435

Max Phase: Preclinical

Molecular Formula: C20H21Cl2N5O4S

Molecular Weight: 498.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCCNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C20H21Cl2N5O4S/c1-14-23-13-20(27(28)29)26(14)10-2-9-25-32(30,31)18-7-5-17(6-8-18)24-12-15-3-4-16(21)11-19(15)22/h3-8,11,13,24-25H,2,9-10,12H2,1H3

Standard InChI Key:  VBVWOQQXWDDNHH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 498.39

Molecular Weight (Monoisotopic): 497.0691

AlogP: 4.39

#Rotatable Bonds: 10

Polar Surface Area: 119.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.91

CX Basic pKa: 3.31

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -2.10

References

1. Zhang J, Ba Y, Wang S, Yang H, Hou X, Xu Z..  (2019)  Nitroimidazole-containing compounds and their antibacterial and antitubercular activities.,  179  [PMID:31260891] [10.1016/j.ejmech.2019.06.068]

Source

Source(1):

• Scientific Literature