2-(2,4-dichlorophenoxy)-N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)acetamide

ID: ALA5182581

Chembl Id: CHEMBL5182581

Cas Number: 1189484-17-0

PubChem CID: 45283901

Max Phase: Preclinical

Molecular Formula: C16H17Cl2N3O4S

Molecular Weight: 418.30

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1

Standard InChI:  InChI=1S/C16H17Cl2N3O4S/c1-10-6-15(21(20-10)12-4-5-26(23,24)9-12)19-16(22)8-25-14-3-2-11(17)7-13(14)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,22)

Standard InChI Key:  NVBSEMQBJVQXCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182581

   2-(2,4-dichlorophenoxy)-N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]acetamide

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: 418.30

Molecular Weight (Monoisotopic): 417.0317

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa: 3.11

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -2.74

References

1. Sharma S, Lesiak L, Aretz CD, Du Y, Kumar S, Gautam N, Alnouti Y, Dhuria NV, Chhonker YS, Weaver CD, Hopkins CR..  (2021)  Discovery, synthesis and biological characterization of a series of N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)acetamide ethers as novel GIRK1/2 potassium channel activators.,  12  (8.0): [PMID:34458739] [10.1039/D1MD00129A]

Source

Source(1):

• Scientific Literature