4-amino-3-(4-chlorophenyl)-N'-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-carbohydrazide

ID: ALA3793165

Chembl Id: CHEMBL3793165

PubChem CID: 127026645

Max Phase: Preclinical

Molecular Formula: C19H15ClN6OS

Molecular Weight: 410.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)NNc1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C19H15ClN6OS/c20-13-8-6-12(7-9-13)16-15(21)17(24-23-16)18(27)25-26-19-22-14(10-28-19)11-4-2-1-3-5-11/h1-10H,21H2,(H,22,26)(H,23,24)(H,25,27)

Standard InChI Key:  VUQODUZNLJPZFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793165

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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: 410.89

Molecular Weight (Monoisotopic): 410.0717

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.73

CX Basic pKa: 2.36

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.94

References

1. Hafez HN, El-Gazzar AR, Al-Hussain SA..  (2016)  Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents.,  26  (10): [PMID:27080187] [10.1016/j.bmcl.2016.03.117]

Source

Source(1):

• Scientific Literature