2,3,4,5-tetrafluoro-6-(4-methoxybenzylamino)benzenesulfonamide

ID: ALA3799945

Chembl Id: CHEMBL3799945

PubChem CID: 127047878

Max Phase: Preclinical

Molecular Formula: C14H12F4N2O3S

Molecular Weight: 364.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)

Standard InChI Key:  QHALTIVQQSUKFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799945

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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: 364.32

Molecular Weight (Monoisotopic): 364.0505

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 81.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: ┄

CX LogP: 2.19

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.11

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