N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-4-methoxy-2-(2-(methylsulfinyl)ethoxy)phenyl)acrylamide

ID: ALA4752548

PubChem CID: 162653397

Max Phase: Preclinical

Molecular Formula: C28H29N5O4S

Molecular Weight: 531.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCC[S+](C)[O-]

Standard InChI:  InChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32)

Standard InChI Key:  QABLHOIDLNNPTB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  1  2  2  0
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
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  7  8  1  0
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  3 10  1  0
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  2 12  1  0
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  9 29  1  0
  6 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  2  0
 35 22  1  0
 36 35  1  0
 22 36  1  0
 29 37  1  0
 29 38  1  0
M  CHG  2  29   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4752548

   ---

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: 531.64

Molecular Weight (Monoisotopic): 531.1940

AlogP: 5.07

#Rotatable Bonds: 11

Polar Surface Area: 113.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa: 1.37

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.78

References

1. Li J,An B,Song X,Zhang Q,Chen C,Wei S,Fan R,Li X,Zou Y.  (2021)  Design, synthesis and biological evaluation of novel 2,4-diaryl pyrimidine derivatives as selective EGFR inhibitors.,  212  [PMID:33429247] [10.1016/j.ejmech.2020.113019]

Source

Source(1):

• Scientific Literature