US9133148, 10g

ID: ALA3894067

Chembl Id: CHEMBL3894067

PubChem CID: 89682704

Max Phase: Preclinical

Molecular Formula: C19H19ClF6N4O2

Molecular Weight: 484.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C19H19ClF6N4O2/c1-28-10-12(15(27-28)13-4-2-3-5-14(13)20)11-29-6-8-30(9-7-29)17(31)32-16(18(21,22)23)19(24,25)26/h2-5,10,16H,6-9,11H2,1H3

Standard InChI Key:  PMAILBLZPCFEEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3894067

   1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate

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

Calculated Properties

Molecular Weight: 484.83

Molecular Weight (Monoisotopic): 484.1101

AlogP: 4.49

#Rotatable Bonds: 4

Polar Surface Area: 50.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.84

CX LogP: 4.64

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.51

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):

• Scientific Literature
• BindingDB Database