5-(6-(methylamino)pyrazin-2-yl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA4540819

PubChem CID: 155550586

Max Phase: Preclinical

Molecular Formula: C28H29N9O

Molecular Weight: 507.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc(Oc4ccccc4)c23)n1

Standard InChI:  InChI=1S/C28H29N9O/c1-29-24-18-30-17-23(33-24)22-16-31-26-25(22)27(38-21-6-4-3-5-7-21)35-28(34-26)32-19-8-10-20(11-9-19)37-14-12-36(2)13-15-37/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)(H2,31,32,34,35)

Standard InChI Key:  KIQPGNPOPVJIBS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540819

   ---

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: 507.60

Molecular Weight (Monoisotopic): 507.2495

AlogP: 4.74

#Rotatable Bonds: 7

Polar Surface Area: 107.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.86

CX Basic pKa: 7.81

CX LogP: 4.35

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.14

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