7-(4-chlorophenyl)-5-methyl-9H-pyrazolo[3,4-e]tetrazolo[1,5-c]pyrimidine

ID: ALA3794492

Chembl Id: CHEMBL3794492

PubChem CID: 127030888

Max Phase: Preclinical

Molecular Formula: C12H8ClN7

Molecular Weight: 285.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c2nnnn12

Standard InChI:  InChI=1S/C12H8ClN7/c1-6-14-10-9(7-2-4-8(13)5-3-7)15-16-11(10)12-17-18-19-20(6)12/h2-5H,1H3,(H,15,16)

Standard InChI Key:  KQJWUCNMQONWAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794492

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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: 285.70

Molecular Weight (Monoisotopic): 285.0530

AlogP: 2.02

#Rotatable Bonds: 1

Polar Surface Area: 84.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa: 0.75

CX LogP: 2.07

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -2.11

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