7-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-(methylsulfanyl)-4H,5H-pyrazolo[1,5-a]pyrimidin-5-one

ID: ALA5266446

Chembl Id: CHEMBL5266446

Max Phase: Preclinical

Molecular Formula: C16H15N5OS

Molecular Weight: 325.40

Names and Identifiers

Canonical SMILES:  CSc1nn2c(C)cc(=O)[nH]c2c1-c1nc2ccccc2n1C

Standard InChI:  InChI=1S/C16H15N5OS/c1-9-8-12(22)18-15-13(16(23-3)19-21(9)15)14-17-10-6-4-5-7-11(10)20(14)2/h4-8H,1-3H3,(H,18,22)

Standard InChI Key:  GQCUXELVFDKPLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266446

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.40

Molecular Weight (Monoisotopic): 325.0997

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 67.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.18

CX Basic pKa: 4.03

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.44

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature