4-chloro-3-(5-((3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid

ID: ALA4473763

Chembl Id: CHEMBL4473763

PubChem CID: 155536541

Max Phase: Preclinical

Molecular Formula: C19H14ClNO7S

Molecular Weight: 435.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O

Standard InChI:  InChI=1S/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(17(23)24)3-5-13(12)20/h3-9H,1-2H3,(H,23,24)/b15-8-

Standard InChI Key:  IKXPWFSYUOHBIK-NVNXTCNLSA-N

Alternative Forms

1. Parent:

   

   ALA4473763

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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: 435.84

Molecular Weight (Monoisotopic): 435.0180

AlogP: 3.90

#Rotatable Bonds: 5

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: 3.97

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.37

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