4-((4-((2-(Dimethylphosphoryl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-ethoxy-N-(piperidin-4-yl)benzamide

ID: ALA4546732

PubChem CID: 155552497

Max Phase: Preclinical

Molecular Formula: C28H34N7O3P

Molecular Weight: 547.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C28H34N7O3P/c1-4-38-23-17-18(27(36)31-19-11-14-29-15-12-19)9-10-21(23)33-28-34-25-20(13-16-30-25)26(35-28)32-22-7-5-6-8-24(22)39(2,3)37/h5-10,13,16-17,19,29H,4,11-12,14-15H2,1-3H3,(H,31,36)(H3,30,32,33,34,35)

Standard InChI Key:  BWJGNXWLLYXPBF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546732

   ---

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: 547.60

Molecular Weight (Monoisotopic): 547.2461

AlogP: 4.57

#Rotatable Bonds: 9

Polar Surface Area: 133.06

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa: 9.96

CX LogP: 2.49

CX LogD: -0.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.08

References

1. Wang R, Chen Y, Zhao X, Yu S, Yang B, Wu T, Guo J, Hao C, Zhao D, Cheng M..  (2019)  Design, synthesis and biological evaluation of novel 7H-pyrrolo[2,3-d]pyrimidine derivatives as potential FAK inhibitors and anticancer agents.,  183  [PMID:31550660] [10.1016/j.ejmech.2019.111716]

Source

Source(1):

• Scientific Literature