7-chloro-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-d]pyrimidine

ID: ALA3792497

Chembl Id: CHEMBL3792497

PubChem CID: 127031490

Max Phase: Preclinical

Molecular Formula: C12H8Cl2N4

Molecular Weight: 279.13

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H8Cl2N4/c1-6-15-10-9(7-2-4-8(13)5-3-7)17-18-11(10)12(14)16-6/h2-5H,1H3,(H,17,18)

Standard InChI Key:  GXNTUHDQTGTRGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792497

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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: 279.13

Molecular Weight (Monoisotopic): 278.0126

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.15

CX Basic pKa: 0.79

CX LogP: 3.81

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

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