1-(4-((5-(2-(methylamino)pyridin-4-yl)-2-((4-morpholinophenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)piperidin-1-yl)prop-2-en-1-one

ID: ALA4549626

PubChem CID: 155543439

Max Phase: Preclinical

Molecular Formula: C30H34N8O3

Molecular Weight: 554.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccnc(NC)c4)c23)CC1

Standard InChI:  InChI=1S/C30H34N8O3/c1-3-26(39)38-12-9-23(10-13-38)41-29-27-24(20-8-11-32-25(18-20)31-2)19-33-28(27)35-30(36-29)34-21-4-6-22(7-5-21)37-14-16-40-17-15-37/h3-8,11,18-19,23H,1,9-10,12-17H2,2H3,(H,31,32)(H2,33,34,35,36)

Standard InChI Key:  JHSHKERQDYXVKN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549626

   ---

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: 554.66

Molecular Weight (Monoisotopic): 554.2754

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 120.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.29

CX Basic pKa: 7.10

CX LogP: 3.47

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -0.89

References

1. Tang G, Liu L, Wang X, Pan Z..  (2019)  Discovery of 7H-pyrrolo[2,3-d]pyrimidine derivatives as selective covalent irreversible inhibitors of interleukin-2-inducible T-cell kinase (Itk).,  173  [PMID:30999237] [10.1016/j.ejmech.2019.03.055]

Source

Source(1):

• Scientific Literature