2-(cyclooctylamino)-3,5,6-trifluoro-4-(propylthio)benzenesulfonamide

ID: ALA3797835

Chembl Id: CHEMBL3797835

PubChem CID: 73776358

Max Phase: Preclinical

Molecular Formula: C17H25F3N2O2S2

Molecular Weight: 410.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F

Standard InChI:  InChI=1S/C17H25F3N2O2S2/c1-2-10-25-16-12(18)13(19)17(26(21,23)24)15(14(16)20)22-11-8-6-4-3-5-7-9-11/h11,22H,2-10H2,1H3,(H2,21,23,24)

Standard InChI Key:  KXHWJJLARFHTQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797835

   carbonic anhydrase (CA) inhibitors, benzenesulphonamide ligand, 12

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

Calculated Properties

Molecular Weight: 410.53

Molecular Weight (Monoisotopic): 410.1310

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.56

CX Basic pKa: 0.59

CX LogP: 4.57

CX LogD: 4.38

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.04

References

1. Talibov VO, Linkuvienė V, Matulis D, Danielson UH..  (2016)  Kinetically Selective Inhibitors of Human Carbonic Anhydrase Isozymes I, II, VII, IX, XII, and XIII.,  59  (5): [PMID:26805033] [10.1021/acs.jmedchem.5b01723]

Source

Source(1):

• Scientific Literature