((2S,3R,4R,5R)-5-(4-amino-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3-methyl-4-(prop-2-yn-1-yloxy)tetrahydrofuran-2-yl)methyl ethenesulfonate

ID: ALA5280361

Chembl Id: CHEMBL5280361

Max Phase: Preclinical

Molecular Formula: C23H25N5O5S

Molecular Weight: 483.55

Names and Identifiers

Canonical SMILES:  C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21

Standard InChI:  InChI=1S/C23H25N5O5S/c1-5-11-31-20-15(4)17(12-32-34(29,30)6-2)33-23(20)28-22-18(21(24)25-13-26-22)19(27-28)16-9-7-14(3)8-10-16/h1,6-10,13,15,17,20,23H,2,11-12H2,3-4H3,(H2,24,25,26)/t15-,17-,20-,23-/m1/s1

Standard InChI Key:  IWODHENDABKBRB-OYSWKTHDSA-N

Alternative Forms

1. Parent:

   

   ALA5280361

   ---

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: 483.55

Molecular Weight (Monoisotopic): 483.1576

AlogP: 2.43

#Rotatable Bonds: 8

Polar Surface Area: 131.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.27

References

1. Chen X, Huang Y, Xu W, Cai Y, Yang Y..  (2022)  4-Aminopyrazolopyrimidine scaffold and its deformation in the design of tyrosine and serine/threonine kinase inhibitors in medicinal chemistry.,  13  (9.0): [PMID:36324498] [10.1039/d2md00139j]

Source

Source(1):

• Scientific Literature