5-amino-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2-(methylthio)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

ID: ALA5277069

Chembl Id: CHEMBL5277069

Max Phase: Preclinical

Molecular Formula: C22H17N7S

Molecular Weight: 411.49

Names and Identifiers

Canonical SMILES:  CSc1nn2c(-c3ccccc3)c(C#N)c(N)nc2c1-c1nc2ccccc2n1C

Standard InChI:  InChI=1S/C22H17N7S/c1-28-16-11-7-6-10-15(16)25-20(28)17-21-26-19(24)14(12-23)18(13-8-4-3-5-9-13)29(21)27-22(17)30-2/h3-11H,1-2H3,(H2,24,26)

Standard InChI Key:  OSRYYVIQNQYGHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277069

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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: 411.49

Molecular Weight (Monoisotopic): 411.1266

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 97.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.92

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.29

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