2-(Cyclopropanesulfonamido)-N-(2-ethoxy-5-fluorophenyl)-5-fluorobenzamide

ID: ALA5195160

Chembl Id: CHEMBL5195160

PubChem CID: 168287582

Max Phase: Preclinical

Molecular Formula: C18H18F2N2O4S

Molecular Weight: 396.42

Names and Identifiers

Canonical SMILES:  CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)

Standard InChI Key:  NWQYHNJNDPEQRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195160

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.42

Molecular Weight (Monoisotopic): 396.0955

AlogP: 3.52

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.60

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.92

References

1. Sharma S, Peng Q, Vadukoot AK, Aretz CD, Jensen AA, Wallick AI, Dong X, Hopkins CR..  (2022)  Synthesis and Biological Characterization of a Series of 2-Sulfonamidebenzamides as Allosteric Modulators of MrgX1.,  13  (5.0): [PMID:35586421] [10.1021/acsmedchemlett.2c00100]

Source

Source(1):

• Scientific Literature