4-(7-(trifluoromethyl)thiochromeno[4,3-c]pyrazol-1(4H)-yl)benzenesulfonamide

ID: ALA2179306

Chembl Id: CHEMBL2179306

PubChem CID: 71455488

Max Phase: Preclinical

Molecular Formula: C17H12F3N3O2S2

Molecular Weight: 411.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1

Standard InChI:  InChI=1S/C17H12F3N3O2S2/c18-17(19,20)11-1-6-14-15(7-11)26-9-10-8-22-23(16(10)14)12-2-4-13(5-3-12)27(21,24)25/h1-8H,9H2,(H2,21,24,25)

Standard InChI Key:  UIWAHXLXRURYJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2179306

   4-[7-(trifluoromethyl)-4H-thiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide

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: 411.43

Molecular Weight (Monoisotopic): 411.0323

AlogP: 3.81

#Rotatable Bonds: 2

Polar Surface Area: 77.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.60

CX Basic pKa: 1.29

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.71

References

1. Marini AM, Maresca A, Aggarwal M, Orlandini E, Nencetti S, Da Settimo F, Salerno S, Simorini F, La Motta C, Taliani S, Nuti E, Scozzafava A, McKenna R, Rossello A, Supuran CT..  (2012)  Tricyclic sulfonamides incorporating benzothiopyrano[4,3-c]pyrazole and pyridothiopyrano[4,3-c]pyrazole effectively inhibit α- and β-carbonic anhydrase: X-ray crystallography and solution investigations on 15 isoforms.,  55  (22): [PMID:23067387] [10.1021/jm300878g]

Source

Source(1):

• Scientific Literature