SID24815332

Names and Identifiers

Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2c(c1)OCCO2

Standard InChI: InChI=1S/C17H13N3O3S/c21-16(11-4-5-14-15(9-11)23-8-7-22-14)20-17-19-13(10-24-17)12-3-1-2-6-18-12/h1-6,9-10H,7-8H2,(H,19,20,21)

Standard InChI Key: CEIPQWJDSJGERZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1444302
N-(4-(pyridin-2-yl)thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide

Associated Targets(Human)

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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microRNA 21 (64692 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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MAPT Tclin Microtubule-associated protein tau (95507 Activities)

Discover Target: MAPT

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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)

Discover Target: MAPK1

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

Discover Target: KDM4A

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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Discover Target: BAZ2B

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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HepG2 (196354 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

Discover Target: GLP1R

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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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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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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SAE1 Tbio SUMO-activating enzyme (861 Activities)

Discover Target: SAE1

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Associated Targets(non-human)

CHO (4503 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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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: 339.38	Molecular Weight (Monoisotopic): 339.0678	AlogP: 3.23	#Rotatable Bonds: 3
Polar Surface Area: 73.34	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.86	CX Basic pKa: 1.15	CX LogP: 3.12	CX LogD: 3.12
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.79	Np Likeness Score: -1.92

References

1. PubChem BioAssay data set,
2. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028]

Source

Source(2):