ID: ALA3237495

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O3S2

Molecular Weight: 404.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1

Standard InChI:  InChI=1S/C14H11Cl2N3O3S2/c15-8-4-5-11(12(16)6-8)13(20)19-14(23)18-9-2-1-3-10(7-9)24(17,21)22/h1-7H,(H2,17,21,22)(H2,18,19,20,23)

Standard InChI Key:  ZJQFBQHCTDDCKX-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: 404.30

Molecular Weight (Monoisotopic): 402.9619

AlogP: 2.77

#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: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.59

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