N-(4-(cyclohexylsulfonyl)phenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA5187997

Chembl Id: CHEMBL5187997

PubChem CID: 168278945

Max Phase: Preclinical

Molecular Formula: C18H20F3N3O3S

Molecular Weight: 415.44

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C18H20F3N3O3S/c1-24-15(11-16(23-24)18(19,20)21)17(25)22-12-7-9-14(10-8-12)28(26,27)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,25)

Standard InChI Key:  FUYWAGGJEBKYGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187997

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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: 415.44

Molecular Weight (Monoisotopic): 415.1177

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -1.84

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature