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

ID: ALA3794237

Chembl Id: CHEMBL3794237

PubChem CID: 127030310

Max Phase: Preclinical

Molecular Formula: C14H13ClN6OS

Molecular Weight: 348.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(NNC(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)n1

Standard InChI:  InChI=1S/C14H13ClN6OS/c1-7-6-23-14(17-7)21-20-13(22)12-10(16)11(18-19-12)8-2-4-9(15)5-3-8/h2-6H,16H2,1H3,(H,17,21)(H,18,19)(H,20,22)

Standard InChI Key:  SKHYOMKDQQTSSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794237

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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: 348.82

Molecular Weight (Monoisotopic): 348.0560

AlogP: 2.83

#Rotatable Bonds: 4

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: 12.50

CX Basic pKa: 3.23

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -2.26

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