ID: ALA3799577

Max Phase: Preclinical

Molecular Formula: C15H15F3N2O4S2

Molecular Weight: 408.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)

Standard InChI Key:  WQFYXDRMKJAGFX-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: 408.42

Molecular Weight (Monoisotopic): 408.0425

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 106.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.23

CX Basic pKa:

CX LogP: 1.49

CX LogD: 0.72

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.91

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]

2. Linkuvienė V, Talibov VO, Danielson UH, Matulis D..  (2018)  Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design.,  61  (6): [PMID:29466001] [10.1021/acs.jmedchem.7b01408]

Source

Source(1):

• Scientific Literature