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Compounds
ALA1463870

ID: ALA1463870

Max Phase: Preclinical

Molecular Formula: C18H24N2O5S

Molecular Weight: 380.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1

Standard InChI: InChI=1S/C18H24N2O5S/c1-14-6-8-15(9-7-14)26(22,23)20-16(17-5-3-12-25-17)13-18(21)19-10-4-11-24-2/h3,5-9,12,16,20H,4,10-11,13H2,1-2H3,(H,19,21)

Standard InChI Key: WRCIUWKMYPDWHH-UHFFFAOYSA-N

Associated Targets(Human)

Heat shock 70 kDa protein 1 164 Activities

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

Heat shock cognate 71 kDa protein 193 Activities

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

Lysosomal alpha-glucosidase 35701 Activities

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

Histone acetyltransferase GCN5 14285 Activities

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

Mothers against decapentaplegic homolog 3 68039 Activities

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

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

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

ATP-dependent Clp protease proteolytic subunit 20705 Activities

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

Properties

Molecular Weight: 380.47	Molecular Weight (Monoisotopic): 380.1406	AlogP: 2.15	#Rotatable Bonds: 10
Polar Surface Area: 97.64	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.37	CX Basic pKa:	CX LogP: 1.31	CX LogD: 1.31
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.62	Np Likeness Score: -1.55

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays