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Compounds
ALA3752463

(1R,2R,3S,3aR,8bS)-6-((2S,3R,6R)-6-((S)-1,2-dihydroxyethyl)-3-methoxy-1,4-dioxan-2-yloxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N-((1-(15-oxo-19-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10-trioxa-14-azanonadecyl)-1H-1,2,3-triazol-4-yl)methyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide

ID: ALA3752463

Chembl Id: CHEMBL3752463

PubChem CID: 102191529

Max Phase: Preclinical

Molecular Formula: C56H75N7O17S

Molecular Weight: 1150.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn2)[C@H]3c2ccccc2)cc1

Standard InChI: InChI=1S/C56H75N7O17S/c1-71-37-17-15-35(16-18-37)56-47(34-11-5-4-6-12-34)46(50(67)55(56,70)48-41(72-2)27-38(28-42(48)80-56)78-53-52(73-3)77-32-43(79-53)40(65)31-64)51(68)58-29-36-30-63(62-61-36)20-10-22-75-24-26-76-25-23-74-21-9-19-57-45(66)14-8-7-13-44-49-39(33-81-44)59-54(69)60-49/h4-6,11-12,15-18,27-28,30,39-40,43-44,46-47,49-50,52-53,64-65,67,70H,7-10,13-14,19-26,29,31-33H2,1-3H3,(H,57,66)(H,58,68)(H2,59,60,69)/t39-,40-,43+,44-,46+,47+,49-,50+,52+,53+,55-,56-/m0/s1

Standard InChI Key: CAWYKDWKPYVBRU-SMEJHLNESA-N

Alternative Forms

Parent:

ALA3752463
(1R,2R,3S,3aR,8bS)-N-[[1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]triazol-4-yl]methyl]-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-d

Associated Targets(non-human)

Eif4a1 Eukaryotic initiation factor 4A-I (29 Activities)

Discover Target: Eif4a1

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

Eif4a2 Eukaryotic initiation factor 4A-II (8 Activities)

Discover Target: Eif4a2

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

Eif4a3 Eukaryotic initiation factor 4A-III (2 Activities)

Discover Target: Eif4a3

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

Eif4e Eukaryotic translation initiation factor 4E (654 Activities)

Discover Target: Eif4e

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

Phb1 Prohibitin (2 Activities)

Discover Target: Phb1

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

Ddx3x ATP-dependent RNA helicase DDX3X (2 Activities)

Discover Target: Ddx3x

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: 1150.32	Molecular Weight (Monoisotopic): 1149.4940	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Chambers JM, Lindqvist LM, Savage GP, Rizzacasa MA.. (2016) Total synthesis of a biotinylated rocaglate: Selective targeting of the translation factors eIF4AI/II., 26 (2): [PMID:26718843] [10.1016/j.bmcl.2015.12.045]

Source

Source(1):

Scientific Literature