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4-{[2-(S)-(Acetylsulfanyl)ethyl]carbamoyl}-1-ethoxy-1-oxobutan-2-aminium chloride

ID: ALA3763956

Chembl Id: CHEMBL3763956

PubChem CID: 127040864

Max Phase: Preclinical

Molecular Formula: C11H21ClN2O4S

Molecular Weight: 276.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O.Cl

Standard InChI: InChI=1S/C11H20N2O4S.ClH/c1-3-17-11(16)9(12)4-5-10(15)13-6-7-18-8(2)14;/h9H,3-7,12H2,1-2H3,(H,13,15);1H/t9-;/m0./s1

Standard InChI Key: HXQZIDPHNNTWQB-FVGYRXGTSA-N

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

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

HaCaT (4069 Activities)

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

Serum (96 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 276.36	Molecular Weight (Monoisotopic): 276.1144	AlogP: 0.05	#Rotatable Bonds: 8
Polar Surface Area: 98.49	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 7.18	CX LogP: -0.77	CX LogD: -0.97
Aromatic Rings: 0	Heavy Atoms: 18	QED Weighted: 0.48	Np Likeness Score: -0.12

1. Frost L, Suryadevara P, Cannell SJ, Groundwater PW, Hambleton PA, Anderson RJ.. (2016) Synthesis of diacylated γ-glutamyl-cysteamine prodrugs, and in vitro evaluation of their cytotoxicity and intracellular delivery of cysteamine., 109 [PMID:26774926] [10.1016/j.ejmech.2015.12.027]

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