((2R,3R,4aR,8S,8aS)-8-(decyloxy)-2,3-dimethoxy-2,3-dimethyl-5-oxo-2,3,4a,5,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl)methyl acetate

ID: ALA1938640

Chembl Id: CHEMBL1938640

PubChem CID: 56926918

Max Phase: Preclinical

Molecular Formula: C25H42O8

Molecular Weight: 470.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12

Standard InChI:  InChI=1S/C25H42O8/c1-7-8-9-10-11-12-13-14-15-30-20-16-19(17-31-18(2)26)21(27)23-22(20)32-24(3,28-5)25(4,29-6)33-23/h16,20,22-23H,7-15,17H2,1-6H3/t20-,22-,23-,24+,25+/m0/s1

Standard InChI Key:  JTZVQHJRDDOFMJ-OXZBAMKGSA-N

Associated Targets(Human)

GSTA2 Tbio Glutathione S-transferase A2 (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSTM1 Tbio Glutathione S-transferase Mu 1 (61 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSTP1 Tchem Glutathione S-transferase Pi (449 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: 470.60Molecular Weight (Monoisotopic): 470.2880AlogP: 4.09#Rotatable Bonds: 14
Polar Surface Area: 89.52Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.98CX LogD: 4.98
Aromatic Rings: Heavy Atoms: 33QED Weighted: 0.28Np Likeness Score: 1.20

References

1. Wang CH, Wu HT, Cheng HM, Yen TJ, Lu IH, Chang HC, Jao SC, Shing TK, Li WS..  (2011)  Inhibition of glutathione S-transferase M1 by new gabosine analogues is essential for overcoming cisplatin resistance in lung cancer cells.,  54  (24): [PMID:22085405] [10.1021/jm201131n]

Source