ID: ALA3237494

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O3S2

Molecular Weight: 369.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C14H12ClN3O3S2/c15-10-6-4-9(5-7-10)13(19)18-14(22)17-11-2-1-3-12(8-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)

Standard InChI Key:  DVJVCYXKDBNYTL-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: 369.86

Molecular Weight (Monoisotopic): 369.0009

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -2.49

References

1. Zaib S, Saeed A, Stolte K, Flörke U, Shahid M, Iqbal J..  (2014)  New aminobenzenesulfonamide-thiourea conjugates: synthesis and carbonic anhydrase inhibition and docking studies.,  78  [PMID:24681391] [10.1016/j.ejmech.2014.03.023]

2. Liu L, Wang W, Huang J, Zhao Z, Li H, Xu Y..  (2018)  Novel benzoyl thioureido benzene sulfonamides as highly potent and selective inhibitors of carbonic anhydrase IX: optimization and bioactive studies.,  9  (12): [PMID:30746068] [10.1039/C8MD00392K]

Source

Source(1):

• Scientific Literature