(R)-N-(2-(4-(3-(3-Acrylamido-4-(benzyloxy)phenyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethyl)-4-((3R,5R,7R)-adamantan-1-yl)-2-methylbutanamide

ID: ALA5282275

Chembl Id: CHEMBL5282275

Max Phase: Preclinical

Molecular Formula: C43H54N8O3

Molecular Weight: 730.96

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(-c2nn(C3CCN(CCNC(=O)[C@H](C)CCC45CC6CC(CC(C6)C4)C5)CC3)c3ncnc(N)c23)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C43H54N8O3/c1-3-37(52)48-35-22-33(9-10-36(35)54-26-29-7-5-4-6-8-29)39-38-40(44)46-27-47-41(38)51(49-39)34-12-16-50(17-13-34)18-15-45-42(53)28(2)11-14-43-23-30-19-31(24-43)21-32(20-30)25-43/h3-10,22,27-28,30-32,34H,1,11-21,23-26H2,2H3,(H,45,53)(H,48,52)(H2,44,46,47)/t28-,30?,31?,32?,43?/m1/s1

Standard InChI Key:  UZJITHYLLPELBX-IUXSFFHASA-N

Alternative Forms

1. Parent:

   

   ALA5282275

   ---

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: 730.96

Molecular Weight (Monoisotopic): 730.4319

AlogP: 7.16

#Rotatable Bonds: 14

Polar Surface Area: 140.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.65

CX Basic pKa: 8.35

CX LogP: 6.24

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: -0.86

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