3-(4-chlorophenyl)-7-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-1H-pyrazolo[4,3-d]pyrimidine

ID: ALA3792686

Chembl Id: CHEMBL3792686

PubChem CID: 127026642

Max Phase: Preclinical

Molecular Formula: C17H15ClN4O

Molecular Weight: 326.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C2=CCOCC2)c2[nH]nc(-c3ccc(Cl)cc3)c2n1

Standard InChI:  InChI=1S/C17H15ClN4O/c1-10-19-14(12-6-8-23-9-7-12)17-16(20-10)15(21-22-17)11-2-4-13(18)5-3-11/h2-6H,7-9H2,1H3,(H,21,22)

Standard InChI Key:  NVXRWBCOFXMDOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792686

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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: 326.79

Molecular Weight (Monoisotopic): 326.0934

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 63.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 1.06

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.79

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