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Compounds
ALA2259926

ethyl 3-((3aR,6S,6aR)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-3-(12-(1-((3aS,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-3-ethoxy-3-oxopropylamino)dodecylamino)propanoate

ID: ALA2259926

Chembl Id: CHEMBL2259926

PubChem CID: 76311994

Max Phase: Preclinical

Molecular Formula: C50H76N2O12

Molecular Weight: 897.16

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)CC(NCCCCCCCCCCCCNC(CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1

Standard InChI: InChI=1S/C50H76N2O12/c1-7-55-39(53)31-37(41-43(57-33-35-25-19-17-20-26-35)45-47(59-41)63-49(3,4)61-45)51-29-23-15-13-11-9-10-12-14-16-24-30-52-38(32-40(54)56-8-2)42-44(58-34-36-27-21-18-22-28-36)46-48(60-42)64-50(5,6)62-46/h17-22,25-28,37-38,41-48,51-52H,7-16,23-24,29-34H2,1-6H3/t37?,38?,41?,42?,43-,44+,45+,46-,47+,48-

Standard InChI Key: OSDYWDMFDZZUEY-PAMJSBPQSA-N

Alternative Forms

Parent:

ALA2259926
ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]dodecylamino]propanoate

Associated Targets(non-human)

Brugia malayi (1377 Activities)

Explore this target

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

Glutathione S-transferase (48 Activities)

Explore this target

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: 897.16	Molecular Weight (Monoisotopic): 896.5398	AlogP: 7.63	#Rotatable Bonds: 29
Polar Surface Area: 150.50	Molecular Species: BASE	HBA: 14	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 9.67	CX LogP: 8.70	CX LogD: 4.80
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.06	Np Likeness Score: 0.23

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

Source(1):

Scientific Literature