N-(2-((1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5-(3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,2-dihydro-1,6-naphthyridin-7-yl)-4-methoxyphenyl)but-2-ynamide

ID: ALA5200584

PubChem CID: 153531813

Product Number: N609500, Order Now?

Max Phase: Preclinical

Molecular Formula: C34H32Cl2N4O6

Molecular Weight: 663.56

Names and Identifiers

Canonical SMILES:  CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2

Standard InChI:  InChI=1S/C34H32Cl2N4O6/c1-6-8-30(41)38-24-11-21(27(43-3)13-26(24)40-16-20-10-19(40)17-46-20)23-12-25-18(15-37-23)9-22(34(42)39(25)7-2)31-32(35)28(44-4)14-29(45-5)33(31)36/h9,11-15,19-20H,7,10,16-17H2,1-5H3,(H,38,41)/t19-,20-/m1/s1

Standard InChI Key:  VDIDNMGZRIMBKL-WOJBJXKFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200584

   N-[5-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]but-2-ynamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 663.56

Molecular Weight (Monoisotopic): 662.1699

AlogP: 6.02

#Rotatable Bonds: 8

Polar Surface Area: 104.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 3.17

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -0.16

References

1. Zhang X, Wang Y, Ji J, Si D, Bao X, Yu Z, Zhu Y, Zhao L, Li W, Liu J..  (2022)  Discovery of 1,6-Naphthyridin-2(1H)-one Derivatives as Novel, Potent, and Selective FGFR4 Inhibitors for the Treatment of Hepatocellular Carcinoma.,  65  (11.0): [PMID:35635004] [10.1021/acs.jmedchem.1c01977]

Source

Source(1):

• Scientific Literature