N-(5-(1-(4-(4-Acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-phenoxyphenyl)acrylamide

ID: ALA5285282

Chembl Id: CHEMBL5285282

Max Phase: Preclinical

Molecular Formula: C32H36N8O3

Molecular Weight: 580.69

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1

Standard InChI:  InChI=1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)

Standard InChI Key:  FYICDSWKKFSYOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285282

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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: 580.69

Molecular Weight (Monoisotopic): 580.2910

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 131.50

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 8.09

CX LogP: 3.35

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -1.04

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]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library