6-amino-3-(4-chlorophenyl)-5-thioxo-1,4,5,6-tetrahydro-7H-pyrazolo[4,3-d]pyrimidine-7-one

ID: ALA3793951

Chembl Id: CHEMBL3793951

PubChem CID: 127026643

Max Phase: Preclinical

Molecular Formula: C11H8ClN5OS

Molecular Weight: 293.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nn1c(=S)[nH]c2c(-c3ccc(Cl)cc3)n[nH]c2c1=O

Standard InChI:  InChI=1S/C11H8ClN5OS/c12-6-3-1-5(2-4-6)7-8-9(16-15-7)10(18)17(13)11(19)14-8/h1-4H,13H2,(H,14,19)(H,15,16)

Standard InChI Key:  YMCMBGFCFVRPDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793951

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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: 293.74

Molecular Weight (Monoisotopic): 293.0138

AlogP: 1.82

#Rotatable Bonds: 1

Polar Surface Area: 92.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.94

CX Basic pKa: 2.53

CX LogP: 2.85

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: -1.51

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