N-(2-((6-(2-((2,6-Dichloro-3,5-dimethoxyphenyl)amino)pyridin-3-yl)pyrimidin-4-yl)amino)-5-(prop-2-yn-1-yloxy)phenyl)-acrylamide

ID: ALA4743550

PubChem CID: 162647091

Max Phase: Preclinical

Molecular Formula: C29H24Cl2N6O4

Molecular Weight: 591.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(Nc2cc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)c(NC(=O)C=C)c1

Standard InChI:  InChI=1S/C29H24Cl2N6O4/c1-5-12-41-17-9-10-19(21(13-17)36-25(38)6-2)35-24-14-20(33-16-34-24)18-8-7-11-32-29(18)37-28-26(30)22(39-3)15-23(40-4)27(28)31/h1,6-11,13-16H,2,12H2,3-4H3,(H,32,37)(H,36,38)(H,33,34,35)

Standard InChI Key:  HQSYHGFDQHQMSJ-UHFFFAOYSA-N

Molfile:  

 
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  1  2  2  0
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 39 40  1  0
 40 41  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743550

   ---

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: 591.46

Molecular Weight (Monoisotopic): 590.1236

AlogP: 6.49

#Rotatable Bonds: 11

Polar Surface Area: 119.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.02

CX Basic pKa: 4.20

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.92

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