(E)-3-(3-((Z)-(3-(2-Ethoxy-2-oxoethyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenyl)acrylic Acid

ID: ALA4534123

Chembl Id: CHEMBL4534123

PubChem CID: 155548017

Max Phase: Preclinical

Molecular Formula: C17H15NO6S

Molecular Weight: 361.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2cccc(/C=C/C(=O)O)c2)C1=O

Standard InChI:  InChI=1S/C17H15NO6S/c1-2-24-15(21)10-18-16(22)13(25-17(18)23)9-12-5-3-4-11(8-12)6-7-14(19)20/h3-9H,2,10H2,1H3,(H,19,20)/b7-6+,13-9-

Standard InChI Key:  VPYSSWBZGGTWRA-PXBDENQTSA-N

Alternative Forms

1. Parent:

   

   ALA4534123

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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: 361.38

Molecular Weight (Monoisotopic): 361.0620

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 100.98

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.67

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: -1.10

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.13

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