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Compounds
ALA2259694

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

ID: ALA2259694

Chembl Id: CHEMBL2259694

PubChem CID: 76315523

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)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)[C@H]1O[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-HBHIEZLPSA-N

Alternative Forms

Parent:

ALA2259694
ethyl 3-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[1-[(3aR,5R,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]propano

Associated Targets(non-human)

Setaria cervi (263 Activities)

Explore this target

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

Gamma-glutamyltranspeptidase (21 Activities)

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

Glutathione synthetase (20 Activities)

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

gcs-1 Glutamate--cysteine ligase (130 Activities)

Discover Target: gcs-1

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. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD. (2004) INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS, 13 (8): [10.1007/s00044-004-0112-9]

Source

Source(1):

Scientific Literature