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

ID: ALA570525

Chembl Id: CHEMBL570525

PubChem CID: 2176818

Max Phase: Preclinical

Molecular Formula: C18H13NO7S

Molecular Weight: 387.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O

Standard InChI:  InChI=1S/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8-

Standard InChI Key:  XHMQLKBVYZMWMH-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA570525

   4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.37

Molecular Weight (Monoisotopic): 387.0413

AlogP: 2.85

#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: 3.90

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: -1.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.34

References

1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V..  (2009)  Identification of novel agonists of the integrin CD11b/CD18.,  19  (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077]

Source

Source(1):

• Scientific Literature