(Z)-3-(5-((5-(3-cyanophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

ID: ALA4216107

Chembl Id: CHEMBL4216107

PubChem CID: 145973049

Max Phase: Preclinical

Molecular Formula: C18H12N2O4S2

Molecular Weight: 384.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1

Standard InChI:  InChI=1S/C18H12N2O4S2/c19-10-11-2-1-3-12(8-11)14-5-4-13(24-14)9-15-17(23)20(18(25)26-15)7-6-16(21)22/h1-5,8-9H,6-7H2,(H,21,22)/b15-9+

Standard InChI Key:  CATXMGHCDKCVDR-OQLLNIDSSA-N

Alternative Forms

  1. Parent:

    ALA4216107

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Associated Targets(non-human)

pigA Heme oxygenase (252 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 384.44Molecular Weight (Monoisotopic): 384.0238AlogP: 3.49#Rotatable Bonds: 5
Polar Surface Area: 94.54Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.40CX Basic pKa: CX LogP: 3.16CX LogD: 0.28
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.62Np Likeness Score: -1.91

References

1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F..  (2018)  Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO).,  28  (6): [PMID:29459206] [10.1016/j.bmcl.2018.02.027]

Source