(S)-2-(4-(1-(1-Acryloylpiperidin-3-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidine-3-carbonyl)-2,3-dimethylphenyl)-N,N-dimethylacetamide

ID: ALA5286014

Chembl Id: CHEMBL5286014

Max Phase: Preclinical

Molecular Formula: C26H31N7O3

Molecular Weight: 489.58

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1

Standard InChI:  InChI=1S/C26H31N7O3/c1-6-20(34)32-11-7-8-18(13-32)33-26-22(25(27)28-14-29-26)23(30-33)24(36)19-10-9-17(15(2)16(19)3)12-21(35)31(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H2,27,28,29)/t18-/m0/s1

Standard InChI Key:  SCSKESFIGNPXKD-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5286014

   ---

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: 489.58

Molecular Weight (Monoisotopic): 489.2488

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 127.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -0.88

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