ID: ALA3098891

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N4O5S

Molecular Weight: 443.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2Cl)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C16H12Cl2N4O5S/c1-27-13-7-10(5-6-11(13)21-8-15(17)19-9-21)20-28(25,26)14-4-2-3-12(16(14)18)22(23)24/h2-9,20H,1H3

Standard InChI Key:  NXEMGKHWGAWUPB-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: 443.27

Molecular Weight (Monoisotopic): 441.9905

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 116.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.01

CX Basic pKa: 3.41

CX LogP: 3.43

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.79

References

1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN..  (2014)  Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents.,  71  [PMID:24361479] [10.1016/j.ejmech.2013.11.002]

Source

Source(1):

• Scientific Literature