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Compounds
ALA3120211

N-{2-[2-(2-{2-[2-(2-{2-[2-(2-{[1'-(5-Hydroxy-2-phenyl-benzofuran-4-ylmethyl)-[1,4']bipiperidinyl-4-carbonyl]-amino}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethylcarbamoyloxy)-acetylamino]-ethyl}-succinamic acid 2,5-dioxo-pyrrolidin-1-yl ester

ID: ALA3120211

Chembl Id: CHEMBL3120211

PubChem CID: 76332484

Max Phase: Preclinical

Molecular Formula: C53H75N7O17

Molecular Weight: 1082.21

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CCC(=O)ON1C(=O)CCC1=O)NCCNC(=O)COC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C1CCN(C2CCN(Cc3c(O)ccc4oc(-c5ccccc5)cc34)CC2)CC1

Standard InChI: InChI=1S/C53H75N7O17/c61-44-6-7-45-42(36-46(76-45)39-4-2-1-3-5-39)43(44)37-58-20-14-41(15-21-58)59-22-12-40(13-23-59)52(67)56-18-24-69-26-28-71-30-32-73-34-35-74-33-31-72-29-27-70-25-19-57-53(68)75-38-48(63)55-17-16-54-47(62)8-11-51(66)77-60-49(64)9-10-50(60)65/h1-7,36,40-41,61H,8-35,37-38H2,(H,54,62)(H,55,63)(H,56,67)(H,57,68)

Standard InChI Key: QTJGBNMMUDHKSX-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3120211
(2,5-Dioxopyrrolidin-1-yl) 4-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[[1-[1-[(5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl]piperidin-4-yl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]acetyl]amino]ethylamino]-4-oxobutanoate

Associated Targets(Human)

PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)

Discover Target: PDPK1

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

RPTOR Tbio Regulatory-associated protein of mTOR (1 Activities)

Discover Target: RPTOR

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

RICTOR Tbio Rapamycin-insensitive companion of mTOR (5 Activities)

Discover Target: RICTOR

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

MTOR Tclin mTORC1 (330 Activities)

Discover Target: MTOR

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: Unknown	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: 1082.21	Molecular Weight (Monoisotopic): 1081.5219	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. Salomé C, Narbonne V, Ribeiro N, Thuaud F, Serova M, de Gramont A, Faivre S, Raymond E, Désaubry L.. (2014) Benzofuran derivatives as a novel class of inhibitors of mTOR signaling., 74 [PMID:24445311] [10.1016/j.ejmech.2013.12.020]

Source

Source(1):

Scientific Literature