ID: ALA3098880

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O3S

Molecular Weight: 416.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2cccc(C(C)C#N)c2)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C19H17ClN4O3S/c1-13(10-21)14-4-3-5-16(8-14)28(25,26)23-15-6-7-17(18(9-15)27-2)24-11-19(20)22-12-24/h3-9,11-13,23H,1-2H3

Standard InChI Key:  VXCTXBILYZHROO-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: 416.89

Molecular Weight (Monoisotopic): 416.0710

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 97.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.05

CX Basic pKa: 3.41

CX LogP: 3.13

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.64

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