SID49646101

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1

Standard InChI: InChI=1S/C18H15NO5/c1-22-11-6-7-14-13(8-11)17(20)18(21)19(14)9-12-10-23-15-4-2-3-5-16(15)24-12/h2-8,12H,9-10H2,1H3

Standard InChI Key: KQTMYLYSRIHKLV-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1496905
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxyindole-2,3-dione

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

Discover Target: APOBEC3F

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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Associated Targets(non-human)

3C-like protease (101 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Plasmodium falciparum (966862 Activities)

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CCT2 T-complex protein 1 subunit beta (5007 Activities)

Discover Target: CCT2

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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: 325.32	Molecular Weight (Monoisotopic): 325.0950	AlogP: 2.06	#Rotatable Bonds: 3
Polar Surface Area: 65.07	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.03	CX LogD: 2.03
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.81	Np Likeness Score: -0.31

References

1. PubChem BioAssay data set,
2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]

Source

Source(2):