5-hydroxy-2-((4-methoxypyridin-2-yl)amino)-7-(methylthio)pyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

ID: ALA5275045

Chembl Id: CHEMBL5275045

Max Phase: Preclinical

Molecular Formula: C15H11N7O2S

Molecular Weight: 353.37

Names and Identifiers

Canonical SMILES:  COc1ccnc(Nc2nn3c(SC)c(C#N)c(O)nc3c2C#N)c1

Standard InChI:  InChI=1S/C15H11N7O2S/c1-24-8-3-4-18-11(5-8)19-12-9(6-16)13-20-14(23)10(7-17)15(25-2)22(13)21-12/h3-5H,1-2H3,(H,20,23)(H,18,19,21)

Standard InChI Key:  ZZHPMCXUYDLUON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275045

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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: 353.37

Molecular Weight (Monoisotopic): 353.0695

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 132.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.62

CX Basic pKa: 4.71

CX LogP: 2.52

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.19

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