(E)-2-((2-((4-((4-(dimethylamino)but-2-enamido)methyl)-2-methoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA4517792

Chembl Id: CHEMBL4517792

PubChem CID: 155541038

Max Phase: Preclinical

Molecular Formula: C28H32N8O3

Molecular Weight: 528.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2OC)nc2[nH]ccc12

Standard InChI:  InChI=1S/C28H32N8O3/c1-29-27(38)19-8-5-6-9-21(19)32-26-20-13-14-30-25(20)34-28(35-26)33-22-12-11-18(16-23(22)39-4)17-31-24(37)10-7-15-36(2)3/h5-14,16H,15,17H2,1-4H3,(H,29,38)(H,31,37)(H3,30,32,33,34,35)/b10-7+

Standard InChI Key:  SWISCBWKKLIOIC-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA4517792

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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: 528.62

Molecular Weight (Monoisotopic): 528.2597

AlogP: 3.55

#Rotatable Bonds: 11

Polar Surface Area: 136.30

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.84

CX Basic pKa: 8.80

CX LogP: 4.40

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.12

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