3-(4-chlorophenyl)-5-(1,3,4-thiadiazol-2-yl)-1H-pyrazol-4-amine

ID: ALA3793681

Chembl Id: CHEMBL3793681

PubChem CID: 127027556

Max Phase: Preclinical

Molecular Formula: C11H8ClN5S

Molecular Weight: 277.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(-c2ccc(Cl)cc2)n[nH]c1-c1nncs1

Standard InChI:  InChI=1S/C11H8ClN5S/c12-7-3-1-6(2-4-7)9-8(13)10(16-15-9)11-17-14-5-18-11/h1-5H,13H2,(H,15,16)

Standard InChI Key:  JLNIEKFJMUEVSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793681

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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: 277.74

Molecular Weight (Monoisotopic): 277.0189

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.23

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.80

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