4-((4-((2-(Dimethylphosphoryl)phenyl)amino)thieno[3,2-d]pyrimidin-2-yl)amino)-3-methoxy-N-(piperidin-4-yl)benzamide

ID: ALA4483692

PubChem CID: 155540664

Max Phase: Preclinical

Molecular Formula: C27H31N6O3PS

Molecular Weight: 550.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1

Standard InChI:  InChI=1S/C27H31N6O3PS/c1-36-22-16-17(26(34)29-18-10-13-28-14-11-18)8-9-19(22)31-27-32-21-12-15-38-24(21)25(33-27)30-20-6-4-5-7-23(20)37(2,3)35/h4-9,12,15-16,18,28H,10-11,13-14H2,1-3H3,(H,29,34)(H2,30,31,32,33)

Standard InChI Key:  KMMBRXQQRACCLO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483692

   ---

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: 550.63

Molecular Weight (Monoisotopic): 550.1916

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 117.27

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: 9.97

CX LogP: 2.60

CX LogD: 0.17

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.38

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