1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(pyrrolidin-1-yl)benzyl)piperazine-1-carboxylate

ID: ALA4533439

Chembl Id: CHEMBL4533439

PubChem CID: 155547201

Max Phase: Preclinical

Molecular Formula: C19H23F6N3O2

Molecular Weight: 439.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCCC2)CC1

Standard InChI:  InChI=1S/C19H23F6N3O2/c20-18(21,22)16(19(23,24)25)30-17(29)28-11-9-26(10-12-28)13-14-5-1-2-6-15(14)27-7-3-4-8-27/h1-2,5-6,16H,3-4,7-13H2

Standard InChI Key:  XOUXYPLBBIZROA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533439

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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: 439.40

Molecular Weight (Monoisotopic): 439.1694

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 4.09

CX LogD: 4.02

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.11

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