SID842146

Names and Identifiers

Canonical SMILES: O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCC2

Standard InChI: InChI=1S/C18H18N6O3S2/c25-16(20-17-19-12-3-1-2-4-15(12)29-17)10-28-18-21-22-23-24(18)11-5-6-13-14(9-11)27-8-7-26-13/h5-6,9H,1-4,7-8,10H2,(H,19,20,25)

Standard InChI Key: OLVFOFYIPMTXTH-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1546211
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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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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HepG2 (196354 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)

Discover Target: NR2E3

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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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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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Plasmodium falciparum (966862 Activities)

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Alpha trans-inducing protein (VP16) (945 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: 430.52	Molecular Weight (Monoisotopic): 430.0882	AlogP: 2.50	#Rotatable Bonds: 5
Polar Surface Area: 104.05	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.94	CX Basic pKa: 0.18	CX LogP: 3.24	CX LogD: 3.14
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.62	Np Likeness Score: -3.14

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays