ethyl 3-(1-butyl-3-(2-chlorophenyl)thioureido)-3-((3aS,6R,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)propanoate

ID: ALA2260131

Chembl Id: CHEMBL2260131

PubChem CID: 76319234

Max Phase: Preclinical

Molecular Formula: C24H35ClN2O6S

Molecular Weight: 515.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCN(C(=S)Nc1ccccc1Cl)C(CC(=O)OCC)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC

Standard InChI:  InChI=1S/C24H35ClN2O6S/c1-6-8-13-27(23(34)26-16-12-10-9-11-15(16)25)17(14-18(28)30-7-2)19-20(29-5)21-22(31-19)33-24(3,4)32-21/h9-12,17,19-22H,6-8,13-14H2,1-5H3,(H,26,34)/t17?,19?,20-,21+,22+/m1/s1

Standard InChI Key:  GNESTJVSFQYGOA-ANAOYSKESA-N

Associated Targets(non-human)

Brugia malayi (1377 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Glutathione S-transferase (48 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: 515.07Molecular Weight (Monoisotopic): 514.1904AlogP: 4.35#Rotatable Bonds: 10
Polar Surface Area: 78.49Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.86CX Basic pKa: CX LogP: 4.98CX LogD: 4.98
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: -0.49

References

1. Ahmad R, Mishra R, Tewari N, Tripathi R, Srivastava AK, Walter RD.  (2004)  MODULATION OF FILARIAL GLUTATHIONE-S-TRANSFERASE(S) ACTIVITY: A POSSIBILITY TOWARDS THE SYNTHESIS OF NEW CLASSES OF ANTIFILARIAL AGENTS,  13  (8): [10.1007/s00044-004-0113-8]

Source