1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate

ID: ALA4539731

PubChem CID: 155549832

Max Phase: Preclinical

Molecular Formula: C22H24F9N3O3

Molecular Weight: 549.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1

Standard InChI:  InChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-11-15-3-4-16(12-34)36-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2/t15-,16+

Standard InChI Key:  BWGKLNZDMAUPGD-IYBDPMFKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539731

   ---

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: 549.43

Molecular Weight (Monoisotopic): 549.1674

AlogP: 4.82

#Rotatable Bonds: 4

Polar Surface Area: 45.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 4.87

CX LogD: 4.83

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -0.69

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