N-(2-((5-((2,6-difluoro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-(4-ethylpiperazin-1-yl)-3-methylphenyl)methacrylamide

ID: ALA4070631

PubChem CID: 137638489

Max Phase: Preclinical

Molecular Formula: C30H36F2N6O4

Molecular Weight: 582.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)C(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1

Standard InChI:  InChI=1S/C30H36F2N6O4/c1-7-37-8-10-38(11-9-37)20-12-19(4)28(23(13-20)35-29(39)18(2)3)36-30-33-15-21(16-34-30)42-17-22-26(31)24(40-5)14-25(41-6)27(22)32/h12-16H,2,7-11,17H2,1,3-6H3,(H,35,39)(H,33,34,36)

Standard InChI Key:  KTKIMEJKTBVGRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   36.0460  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3341  -13.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0462  -14.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   44.5696  -11.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6020  -13.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1805  -16.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   37.4583  -18.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3339  -12.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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 23 28  1  0
 27 29  1  0
 28 30  1  0
 26 31  1  0
 22 32  1  0
  5 33  1  0
  3 34  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
  9 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4070631

   ---

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: 582.65

Molecular Weight (Monoisotopic): 582.2766

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 101.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.60

CX Basic pKa: 8.16

CX LogP: 4.92

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.14

References

1. Wang Y, Chen Z, Dai M, Sun P, Wang C, Gao Y, Zhao H, Zeng W, Shen L, Mao W, Wang T, Hu G, Li J, Chen S, Long C, Chen X, Liu J, Zhang Y..  (2017)  Discovery and optimization of selective FGFR4 inhibitors via scaffold hopping.,  27  (11): [PMID:28433531] [10.1016/j.bmcl.2017.04.014]

Source

Source(1):

• Scientific Literature