(E)-N-(2-((6-(2-((2,6-Dichloro-3,5-dimethoxyphenyl)amino)-pyridin-3-yl)pyrimidin-4-yl)amino)-3-methylphenyl)-4-(methyl-(prop-2-yn-1-yl)amino)but-2-enamide

ID: ALA4793111

PubChem CID: 146450691

Max Phase: Preclinical

Molecular Formula: C32H31Cl2N7O3

Molecular Weight: 632.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H31Cl2N7O3/c1-6-15-41(3)16-9-13-27(42)38-22-12-7-10-20(2)30(22)39-26-17-23(36-19-37-26)21-11-8-14-35-32(21)40-31-28(33)24(43-4)18-25(44-5)29(31)34/h1,7-14,17-19H,15-16H2,2-5H3,(H,35,40)(H,38,42)(H,36,37,39)/b13-9+

Standard InChI Key:  FHIIVOKGJMASBO-UKTHLTGXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4793111

   ---

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: 632.55

Molecular Weight (Monoisotopic): 631.1865

AlogP: 6.72

#Rotatable Bonds: 12

Polar Surface Area: 113.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.03

CX Basic pKa: 7.90

CX LogP: 6.38

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -0.86

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