JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

US9133148, 2i

ID: ALA3986768

Chembl Id: CHEMBL3986768

PubChem CID: 71656796

Max Phase: Preclinical

Molecular Formula: C15H14F6N4O4

Molecular Weight: 428.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cocn2)c2cocn2)CC1

Standard InChI: InChI=1S/C15H14F6N4O4/c16-14(17,18)12(15(19,20)21)29-13(26)25-3-1-24(2-4-25)11(9-5-27-7-22-9)10-6-28-8-23-10/h5-8,11-12H,1-4H2

Standard InChI Key: UJNMSEISYLPHCA-UHFFFAOYSA-N

Parent:

ALA3986768
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1,3-oxazol-4-yl)methyl]piperazine-1-carboxylate

PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)

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

ABHD6 Tchem Monoacylglycerol lipase ABHD6 (331 Activities)

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

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

Faah Anandamide amidohydrolase (476 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: 428.29	Molecular Weight (Monoisotopic): 428.0919	AlogP: 3.00	#Rotatable Bonds: 4
Polar Surface Area: 84.84	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.10	CX LogP: 1.87	CX LogD: 1.87
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.69	Np Likeness Score: -0.67

1. (2015) Carbamate compounds and of making and using same,
2. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA.. (2018) Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders., 61 (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951]

Source(2):