1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-chlorobenzyl)piperazine-1-carboxylate

ID: ALA4517565

Cas Number: 2010154-82-0

PubChem CID: 122530045

Product Number: A607324, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H24ClF6N3O3

Molecular Weight: 515.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1

Standard InChI:  InChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2

Standard InChI Key:  CXSFVTMRWPSLGO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.7649  -20.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7628  -21.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4753  -21.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7957  -20.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505  -17.7457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517565

   ABD-1970

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: 515.88

Molecular Weight (Monoisotopic): 515.1410

AlogP: 4.46

#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: 5.85

CX LogP: 4.60

CX LogD: 4.58

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.73

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