3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-(methylsulfanyl)-5-oxo-7-phenyl-4H,5H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile

ID: ALA5287178

Chembl Id: CHEMBL5287178

Max Phase: Preclinical

Molecular Formula: C22H16N6OS

Molecular Weight: 412.48

Names and Identifiers

Canonical SMILES:  CSc1nn2c(-c3ccccc3)c(C#N)c(=O)[nH]c2c1-c1nc2ccccc2n1C

Standard InChI:  InChI=1S/C22H16N6OS/c1-27-16-11-7-6-10-15(16)24-19(27)17-20-25-21(29)14(12-23)18(13-8-4-3-5-9-13)28(20)26-22(17)30-2/h3-11H,1-2H3,(H,25,29)

Standard InChI Key:  XTSUIDQEBMTXGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287178

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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: 412.48

Molecular Weight (Monoisotopic): 412.1106

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 91.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.53

CX Basic pKa: 4.03

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.32

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