2-((2-((5-acrylamido-2-methoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide

ID: ALA4450181

Chembl Id: CHEMBL4450181

PubChem CID: 155520943

Max Phase: Preclinical

Molecular Formula: C23H21N7O3

Molecular Weight: 443.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1

Standard InChI:  InChI=1S/C23H21N7O3/c1-3-19(31)26-13-8-9-18(33-2)17(12-13)28-23-29-21-15(10-11-25-21)22(30-23)27-16-7-5-4-6-14(16)20(24)32/h3-12H,1H2,2H3,(H2,24,32)(H,26,31)(H3,25,27,28,29,30)

Standard InChI Key:  CCBRJMCGHRTXRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450181

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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: 443.47

Molecular Weight (Monoisotopic): 443.1706

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.59

CX Basic pKa: 5.65

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.18

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