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

ID: ALA4436074

Chembl Id: CHEMBL4436074

PubChem CID: 155511585

Max Phase: Preclinical

Molecular Formula: C20H25F6N3O4S

Molecular Weight: 517.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1

Standard InChI:  InChI=1S/C20H25F6N3O4S/c1-34(31,32)15-5-4-14(16(12-15)28-6-2-3-7-28)13-27-8-10-29(11-9-27)18(30)33-17(19(21,22)23)20(24,25)26/h4-5,12,17H,2-3,6-11,13H2,1H3

Standard InChI Key:  SPTBSRXDWQDJKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436074

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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: 517.49

Molecular Weight (Monoisotopic): 517.1470

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.28

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.30

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