ethyl 2-(5-((5-methylfuran-2-yl)methylene)-2,4-dioxothiazolidin-3-yl)acetate

ID: ALA4476112

Chembl Id: CHEMBL4476112

PubChem CID: 2271738

Max Phase: Preclinical

Molecular Formula: C13H13NO5S

Molecular Weight: 295.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C)o2)C1=O

Standard InChI:  InChI=1S/C13H13NO5S/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-5-4-8(2)19-9/h4-6H,3,7H2,1-2H3/b10-6-

Standard InChI Key:  ADUADERONKKPHP-POHAHGRESA-N

Alternative Forms

1. Parent:

   

   ALA4476112

   ethyl 2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

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: 295.32

Molecular Weight (Monoisotopic): 295.0514

AlogP: 2.19

#Rotatable Bonds: 4

Polar Surface Area: 76.82

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -2.00

References

1. Hansen SW, Erichsen MN, Fu B, Bjørn-Yoshimoto WE, Abrahamsen B, Hansen JC, Jensen AA, Bunch L..  (2016)  Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study.,  59  (19): [PMID:27626828] [10.1021/acs.jmedchem.6b01058]

Source

Source(1):

• Scientific Literature