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Compounds
ALA1938635

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

ID: ALA1938635

Chembl Id: CHEMBL1938635

PubChem CID: 56926808

Max Phase: Preclinical

Molecular Formula: C20H30O8

Molecular Weight: 398.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C20H30O8/c1-12(2)8-9-25-15-10-14(11-26-13(3)21)16(22)18-17(15)27-19(4,23-6)20(5,24-7)28-18/h8,10,15,17-18H,9,11H2,1-7H3/t15-,17-,18-,19+,20+/m0/s1

Standard InChI Key: JQTQYBBCYLETLF-AEEMCCEDSA-N

Alternative Forms

Parent:

ALA1938635
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-8-(3-methylbut-2-enoxy)-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

Associated Targets(Human)

GSTA2 Tbio Glutathione S-transferase A2 (52 Activities)

Discover Target: GSTA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSTM1 Tbio Glutathione S-transferase Mu 1 (61 Activities)

Discover Target: GSTM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSTP1 Tchem Glutathione S-transferase Pi (449 Activities)

Discover Target: GSTP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 398.45	Molecular Weight (Monoisotopic): 398.1941	AlogP: 1.92	#Rotatable Bonds: 7
Polar Surface Area: 89.52	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.35	CX LogD: 2.35
Aromatic Rings: ┄	Heavy Atoms: 28	QED Weighted: 0.47	Np Likeness Score: 1.73

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

Source(1):

Scientific Literature