N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(2,4-dichlorophenoxy)ethanethioamide

ID: ALA5199370

Chembl Id: CHEMBL5199370

PubChem CID: 168290695

Max Phase: Preclinical

Molecular Formula: C18H21Cl2N3OS

Molecular Weight: 398.36

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=S)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1

Standard InChI:  InChI=1S/C18H21Cl2N3OS/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(25)11-24-16-8-7-13(19)10-15(16)20/h7-10,14H,2-6,11H2,1H3,(H,21,25)

Standard InChI Key:  JMRGPEGSZOPACN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199370

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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: 398.36

Molecular Weight (Monoisotopic): 397.0782

AlogP: 5.82

#Rotatable Bonds: 5

Polar Surface Area: 39.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: 2.93

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.90

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