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Compounds
ALA1736634

SID57263738

ID: ALA1736634

Chembl Id: CHEMBL1736634

PubChem CID: 4849723

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O6S

Molecular Weight: 509.02

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1

Standard InChI: InChI=1S/C24H29ClN2O6S/c25-19-4-6-20(7-5-19)32-16-17-33-24(28)22-18-21(34(29,30)27-10-2-1-3-11-27)8-9-23(22)26-12-14-31-15-13-26/h4-9,18H,1-3,10-17H2

Standard InChI Key: DIXICQFDJCPPHN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1736634
2-(4-Chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

Associated Targets(Human)

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)

Discover Target: NR2E3

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

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

Associated Targets(non-human)

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

clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)

Discover Target: clpP

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

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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: 509.02	Molecular Weight (Monoisotopic): 508.1435	AlogP: 3.59	#Rotatable Bonds: 8
Polar Surface Area: 85.38	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.02	CX LogD: 4.02
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.40	Np Likeness Score: -1.84

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays