1,1,1,3,3,3-hexafluoropropan-2-yl 4-((3-(1-acetylpiperidin-4-yl)-1-methyl-1H-pyrazol-4-yl)methyl)piperazine-1-carboxylate

ID: ALA4458086

Chembl Id: CHEMBL4458086

PubChem CID: 155526799

Max Phase: Preclinical

Molecular Formula: C20H27F6N5O3

Molecular Weight: 499.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1

Standard InChI:  InChI=1S/C20H27F6N5O3/c1-13(32)30-5-3-14(4-6-30)16-15(11-28(2)27-16)12-29-7-9-31(10-8-29)18(33)34-17(19(21,22)23)20(24,25)26/h11,14,17H,3-10,12H2,1-2H3

Standard InChI Key:  PTTJTULFJBBOCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458086

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.46

Molecular Weight (Monoisotopic): 499.2018

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 70.91

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.01

CX LogP: 1.85

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.22

References

1. 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(1):

• Scientific Literature