N-(2-((6-(2-((2,6-Dichloro-3,5-dimethoxyphenyl)amino)pyridin-3-yl)pyrimidin-4-yl)amino)-3-methylphenyl)propionamide

ID: ALA4757733

PubChem CID: 146450690

Max Phase: Preclinical

Molecular Formula: C27H26Cl2N6O3

Molecular Weight: 553.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1

Standard InChI:  InChI=1S/C27H26Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h6-14H,5H2,1-4H3,(H,30,35)(H,33,36)(H,31,32,34)

Standard InChI Key:  IUPVCWCINCFOKH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.8171   -5.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1003   -6.4822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757733

   ---

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: 553.45

Molecular Weight (Monoisotopic): 552.1443

AlogP: 7.01

#Rotatable Bonds: 9

Polar Surface Area: 110.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.02

CX Basic pKa: 4.19

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.93

References

1. Rezende Miranda R,Fu Y,Chen X,Perino J,Cao P,Carpten J,Chen Y,Zhang C.  (2020)  Development of a Potent and Specific FGFR4 Inhibitor for the Treatment of Hepatocellular Carcinoma.,  63  (20): [PMID:33030342] [10.1021/acs.jmedchem.0c00044]

Source

Source(1):

• Scientific Literature