US9409887, I-2

ID: ALA3956925

PubChem CID: 70144271

Max Phase: Preclinical

Molecular Formula: C26H26F3N7O3

Molecular Weight: 541.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(C(C)=O)C4)cc3OC)ncc2C(F)(F)F)c1

Standard InChI:  InChI=1S/C26H26F3N7O3/c1-4-23(38)32-16-6-5-7-17(10-16)33-24-20(26(27,28)29)12-30-25(35-24)34-21-9-8-18(11-22(21)39-3)31-19-13-36(14-19)15(2)37/h4-12,19,31H,1,13-14H2,2-3H3,(H,32,38)(H2,30,33,34,35)

Standard InChI Key:  GNIFAULXFNJRKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0999    4.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1696    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0648    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2512   -6.5823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 28 34  2  0
 34 24  1  0
 22 35  2  0
 35 18  1  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3956925

   N-(3-(2-(4-(1-acetylazetidin-3-ylamino)-2-methoxyphenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)phenyl)acrylamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.53

Molecular Weight (Monoisotopic): 541.2049

AlogP: 4.76

#Rotatable Bonds: 9

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 4.78

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.31

References

1.  (2016)  Mutant-selective EGFR inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database