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

ID: ALA4529300

Chembl Id: CHEMBL4529300

PubChem CID: 155545255

Max Phase: Preclinical

Molecular Formula: C21H23F6N3O2

Molecular Weight: 463.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1

Standard InChI:  InChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2

Standard InChI Key:  IWMDEBPIZOQGLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529300

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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: 463.42

Molecular Weight (Monoisotopic): 463.1694

AlogP: 4.02

#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: 6.43

CX LogP: 4.24

CX LogD: 4.20

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.19

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