(Z)-5-(2-(6-(8-fluoronaphthalen-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)-3-methylbutylidene)oxazolidine-2,4-dione

ID: ALA4791261

Chembl Id: CHEMBL4791261

PubChem CID: 137477812

Max Phase: Preclinical

Molecular Formula: C23H19FN2O4

Molecular Weight: 406.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O

Standard InChI:  InChI=1S/C23H19FN2O4/c1-12(2)16(11-20-22(28)26-23(29)30-20)15-8-9-19(25-21(15)27)14-7-6-13-4-3-5-18(24)17(13)10-14/h3-12,16H,1-2H3,(H,25,27)(H,26,28,29)/b20-11-

Standard InChI Key:  LJHNDLRPPVVCJF-JAIQZWGSSA-N

Alternative Forms

1. Parent:

   

   ALA4791261

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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: 406.41

Molecular Weight (Monoisotopic): 406.1329

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 88.26

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.15

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.41

References

1. Zhang X,Zhu B,Guo L,Bakaj I,Rankin M,Ho G,Kauffman J,Lee SP,Norquay L,Macielag MJ.  (2021)  Discovery of a Novel Series of Pyridone-Based EP3 Antagonists for the Treatment of Type 2 Diabetes.,  12  (3): [PMID:33738072] [10.1021/acsmedchemlett.0c00667]

Source

Source(1):

• Scientific Literature