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Compounds
ALA3980354

US9133148, 9x

ID: ALA3980354

Chembl Id: CHEMBL3980354

PubChem CID: 71657290

Max Phase: Preclinical

Molecular Formula: C19H22BrF6N3O2

Molecular Weight: 518.30

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(Cc2ccc(Br)cc2N2CCCC2)CC1

Standard InChI: InChI=1S/C19H22BrF6N3O2/c20-14-4-3-13(15(11-14)28-5-1-2-6-28)12-27-7-9-29(10-8-27)17(30)31-16(18(21,22)23)19(24,25)26/h3-4,11,16H,1-2,5-10,12H2

Standard InChI Key: VHZGNOIATTUJOW-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3980354
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

Associated Targets(Human)

ABHD6 Tchem Monoacylglycerol lipase ABHD6 (331 Activities)

Discover Target: ABHD6

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)

Discover Target: PLA2G7

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

Associated Targets(non-human)

Faah Anandamide amidohydrolase (476 Activities)

Discover Target: Faah

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: 518.30	Molecular Weight (Monoisotopic): 517.0800	AlogP: 4.80	#Rotatable Bonds: 4
Polar Surface Area: 36.02	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 5.45	CX LogP: 4.86	CX LogD: 4.86
Aromatic Rings: 1	Heavy Atoms: 31	QED Weighted: 0.54	Np Likeness Score: -1.03

References

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

Source(2):