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

ID: ALA3798303

Chembl Id: CHEMBL3798303

PubChem CID: 127047877

Max Phase: Preclinical

Molecular Formula: C17H25F3N2O4S2

Molecular Weight: 442.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1

Standard InChI:  InChI=1S/C17H25F3N2O4S2/c1-2-10-27(23,24)17-13(19)12(18)16(28(21,25)26)14(20)15(17)22-11-8-6-4-3-5-7-9-11/h11,22H,2-10H2,1H3,(H2,21,25,26)

Standard InChI Key:  ZJGOYWHNZTVYMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798303

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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: 442.53

Molecular Weight (Monoisotopic): 442.1208

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 106.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.23

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 2.27

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.99

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