ID: ALA4456670

Max Phase: Preclinical

Molecular Formula: C22H23Cl2N5O5S

Molecular Weight: 540.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N(Cc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCCCn2c([N+](=O)[O-])cnc2C)cc1

Standard InChI:  InChI=1S/C22H23Cl2N5O5S/c1-15-25-13-22(29(31)32)27(15)11-3-10-26-35(33,34)20-8-6-19(7-9-20)28(16(2)30)14-17-4-5-18(23)12-21(17)24/h4-9,12-13,26H,3,10-11,14H2,1-2H3

Standard InChI Key:  ATOOWUDCCQJKKL-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: 540.43

Molecular Weight (Monoisotopic): 539.0797

AlogP: 4.33

#Rotatable Bonds: 10

Polar Surface Area: 127.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.20

CX Basic pKa: 3.29

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -2.08

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