3-(2-hydroxy-3,4-dimethylphenyl)-N-(4-(piperidin-1-ylsulfonyl)phenyl)-1H-pyrazole-5-carboxamide

ID: ALA3218628

Chembl Id: CHEMBL3218628

PubChem CID: 1849091

Max Phase: Preclinical

Molecular Formula: C23H26N4O4S

Molecular Weight: 454.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(O)c1C

Standard InChI:  InChI=1S/C23H26N4O4S/c1-15-6-11-19(22(28)16(15)2)20-14-21(26-25-20)23(29)24-17-7-9-18(10-8-17)32(30,31)27-12-4-3-5-13-27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,24,29)(H,25,26)

Standard InChI Key:  RFJCVIPSRYHEPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218628

   3-(2-hydroxy-3,4-dimethylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrazole-5-carboxamide

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: 454.55

Molecular Weight (Monoisotopic): 454.1675

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 115.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.82

CX Basic pKa: 1.17

CX LogP: 3.95

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.78

References

1. Ferri N, Bernini SK, Corsini A, Clerici F, Erba E, Stragliotto S, Contini A.  (2013)  3-Aryl-N-aminoylsulfonylphenyl-1H-pyrazole-5-carboxamides: a new class of selective Rac inhibitors,  4  (3): [10.1039/C2MD20328F]

Source

Source(1):

• Scientific Literature