2-((2-((5-(but-2-ynamidomethyl)-2-methoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA4524355

Chembl Id: CHEMBL4524355

PubChem CID: 155520084

Max Phase: Preclinical

Molecular Formula: C26H25N7O3

Molecular Weight: 483.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1

Standard InChI:  InChI=1S/C26H25N7O3/c1-4-7-22(34)29-15-16-10-11-21(36-3)20(14-16)31-26-32-23-18(12-13-28-23)24(33-26)30-19-9-6-5-8-17(19)25(35)27-2/h5-6,8-14H,15H2,1-3H3,(H,27,35)(H,29,34)(H3,28,30,31,32,33)

Standard InChI Key:  SAOAUPAMDGJOJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524355

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.53

Molecular Weight (Monoisotopic): 483.2019

AlogP: 3.45

#Rotatable Bonds: 8

Polar Surface Area: 133.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: 5.71

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.97

References

1. Rowlands RA, Cato MC, Waldschmidt HV, Bouley RA, Chen Q, Avramova L, Larsen SD, Tesmer JJG, White AD..  (2019)  Structure-Based Design of Selective, Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors.,  10  (12): [PMID:31857838] [10.1021/acsmedchemlett.9b00365]

Source

Source(1):

• Scientific Literature