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3-(decylsulfonyl)-1,1,1-trifluoropropane-2,2-diol

ID: ALA467451

Chembl Id: CHEMBL467451

PubChem CID: 12057101

Max Phase: Preclinical

Molecular Formula: C13H25F3O4S

Molecular Weight: 334.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F

Standard InChI: InChI=1S/C13H25F3O4S/c1-2-3-4-5-6-7-8-9-10-21(19,20)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3

Standard InChI Key: DLJATNJKOYEGGD-UHFFFAOYSA-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

Carboxylesterase (379 Activities)

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

Liver carboxylesterase B-1 (10 Activities)

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

Juvenile hormone esterase (10 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: 334.40	Molecular Weight (Monoisotopic): 334.1426	AlogP: 2.79	#Rotatable Bonds: 11
Polar Surface Area: 74.60	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.64	CX Basic pKa: ┄	CX LogP: 3.13	CX LogD: 2.93
Aromatic Rings: ┄	Heavy Atoms: 21	QED Weighted: 0.45	Np Likeness Score: -0.28

1. Harada T, Nakagawa Y, Wadkins RM, Potter PM, Wheelock CE.. (2009) Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis., 17 (1): [PMID:19062296] [10.1016/j.bmc.2008.11.008]
2. Wheelock CE, Severson TF, Hammock BD.. (2001) Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility., 14 (12): [PMID:11743738] [10.1021/tx015508+]

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