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Compounds
ALA1345229

SID4251053

ID: ALA1345229

Chembl Id: CHEMBL1345229

PubChem CID: 709430

Max Phase: Preclinical

Molecular Formula: C13H17NO3S

Molecular Weight: 267.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1CCN(C(=O)c2scc3c2OCCO3)CC1

Standard InChI: InChI=1S/C13H17NO3S/c1-9-2-4-14(5-3-9)13(15)12-11-10(8-18-12)16-6-7-17-11/h8-9H,2-7H2,1H3

Standard InChI Key: DDRLGEHQIRZJQA-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1345229
(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)(4-methylpiperidin-1-yl)methanone

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

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

Discover Target: NFE2L2

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

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

Discover Target: ATAD5

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

NCOA3 Tchem Nuclear receptor coactivator 3 (240 Activities)

Discover Target: NCOA3

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

NCOA1 Tchem Nuclear receptor coactivator 1 (241 Activities)

Discover Target: NCOA1

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

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Alpha trans-inducing protein (VP16) (945 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: 267.35	Molecular Weight (Monoisotopic): 267.0929	AlogP: 2.39	#Rotatable Bonds: 1
Polar Surface Area: 38.77	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.83	CX LogD: 1.83
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.78	Np Likeness Score: -1.34

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):