6-amino-3-(4-chlorophenyl)-5-methyl-1,6dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

ID: ALA3792390

Chembl Id: CHEMBL3792390

PubChem CID: 127027557

Max Phase: Preclinical

Molecular Formula: C12H10ClN5O

Molecular Weight: 275.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1N

Standard InChI:  InChI=1S/C12H10ClN5O/c1-6-15-10-9(7-2-4-8(13)5-3-7)16-17-11(10)12(19)18(6)14/h2-5H,14H2,1H3,(H,16,17)

Standard InChI Key:  BMXUUTSGADWUJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792390

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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: 275.70

Molecular Weight (Monoisotopic): 275.0574

AlogP: 1.46

#Rotatable Bonds: 1

Polar Surface Area: 89.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa: 2.71

CX LogP: 1.34

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.44

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