N,1-dibenzyl-5-(4-methyl-2-pivalamidothiazol-5-yl)-1H-pyrazole-3-carboxamide

ID: ALA1097861

PubChem CID: 46221409

Max Phase: Preclinical

Molecular Formula: C27H29N5O2S

Molecular Weight: 487.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)C(C)(C)C)sc1-c1cc(C(=O)NCc2ccccc2)nn1Cc1ccccc1

Standard InChI:  InChI=1S/C27H29N5O2S/c1-18-23(35-26(29-18)30-25(34)27(2,3)4)22-15-21(24(33)28-16-19-11-7-5-8-12-19)31-32(22)17-20-13-9-6-10-14-20/h5-15H,16-17H2,1-4H3,(H,28,33)(H,29,30,34)

Standard InChI Key:  LDFAJSVTRLYHSP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1097861

   N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-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: 487.63

Molecular Weight (Monoisotopic): 487.2042

AlogP: 5.28

#Rotatable Bonds: 7

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.91

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.76

References

1. Ye L, Knapp JM, Sangwung P, Fettinger JC, Verkman AS, Kurth MJ..  (2010)  Pyrazolylthiazole as DeltaF508-cystic fibrosis transmembrane conductance regulator correctors with improved hydrophilicity compared to bithiazoles.,  53  (9): [PMID:20373765] [10.1021/jm100235h]

Source

Source(1):

• Scientific Literature