5,7-dimethyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2-(methylthio)pyrazolo[1,5-a]pyrimidine

ID: ALA5275602

Chembl Id: CHEMBL5275602

Max Phase: Preclinical

Molecular Formula: C17H17N5S

Molecular Weight: 323.43

Names and Identifiers

Canonical SMILES:  CSc1nn2c(C)cc(C)nc2c1-c1nc2ccccc2n1C

Standard InChI:  InChI=1S/C17H17N5S/c1-10-9-11(2)22-16(18-10)14(17(20-22)23-4)15-19-12-7-5-6-8-13(12)21(15)3/h5-9H,1-4H3

Standard InChI Key:  MBARRWJHEGGUBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275602

   ---

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: 323.43

Molecular Weight (Monoisotopic): 323.1205

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.93

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.78

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