3-(5-((3-(2-ethoxy-2-oxoethyl)-2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-4-fluorobenzoic acid

ID: ALA4517988

Chembl Id: CHEMBL4517988

PubChem CID: 155541203

Max Phase: Preclinical

Molecular Formula: C19H14FNO7S

Molecular Weight: 419.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3F)o2)C1=O

Standard InChI:  InChI=1S/C19H14FNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-

Standard InChI Key:  NGRFFXKIYUCBCH-NVNXTCNLSA-N

Alternative Forms

1. Parent:

   

   ALA4517988

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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: 419.39

Molecular Weight (Monoisotopic): 419.0475

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 114.12

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: -0.61

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.66

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