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Compounds
ALA1393757

SID842820

ID: ALA1393757

Chembl Id: CHEMBL1393757

PubChem CID: 645092

Max Phase: Preclinical

Molecular Formula: C22H23NO6

Molecular Weight: 397.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1

Standard InChI: InChI=1S/C22H23NO6/c1-26-14-3-5-19(27-2)15(11-14)22(25)17-13-29-20-6-4-18(24)16(21(17)20)12-23-7-9-28-10-8-23/h3-6,11,13,24H,7-10,12H2,1-2H3

Standard InChI Key: HEFRYOSFVSUCDR-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1393757
(2,5-Dimethoxy-phenyl)-(5-hydroxy-4-morpholin-4-ylmethyl-benzofuran-3-yl)-methanone

Associated Targets(Human)

MAPK1 Tchem MAP kinase ERK2 (25055 Activities)

Discover Target: MAPK1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)

Discover Target: SIRT1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

mex-5 Zinc finger protein mex-5 (1676 Activities)

Discover Target: mex-5

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

pos-1 Cytoplasmic zinc-finger protein (1690 Activities)

Discover Target: pos-1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 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: 397.43	Molecular Weight (Monoisotopic): 397.1525	AlogP: 3.22	#Rotatable Bonds: 6
Polar Surface Area: 81.37	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.75	CX Basic pKa: 6.18	CX LogP: 2.54	CX LogD: 2.49
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.64	Np Likeness Score: -0.51

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,
3. Wu J, Li Y, Chen K, Jiang H, Xu MH, Liu D.. (2013) Identification of benzofuran-3-yl(phenyl)methanones as novel SIRT1 inhibitors: binding mode, inhibitory mechanism and biological action., 60 [PMID:23318905] [10.1016/j.ejmech.2012.12.026]

Source

Source(2):