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

ID: ALA4456130

Chembl Id: CHEMBL4456130

PubChem CID: 155525309

Max Phase: Preclinical

Molecular Formula: C25H25N7O3

Molecular Weight: 471.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25N7O3/c1-4-21(33)28-14-15-9-10-20(35-3)19(13-15)30-25-31-22-17(11-12-27-22)23(32-25)29-18-8-6-5-7-16(18)24(34)26-2/h4-13H,1,14H2,2-3H3,(H,26,34)(H,28,33)(H3,27,29,30,31,32)

Standard InChI Key:  LBDQNZXQCZAHPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456130

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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: 471.52

Molecular Weight (Monoisotopic): 471.2019

AlogP: 3.62

#Rotatable Bonds: 9

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: 12.78

CX Basic pKa: 5.71

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.09

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