US9133148, 9s

ID: ALA3987055

PubChem CID: 71657184

Max Phase: Preclinical

Molecular Formula: C20H25F6N3O4

Molecular Weight: 485.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCOCC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1

Standard InChI:  InChI=1S/C20H25F6N3O4/c1-31-16-12-15(28-8-10-32-11-9-28)3-2-14(16)13-27-4-6-29(7-5-27)18(30)33-17(19(21,22)23)20(24,25)26/h2-3,12,17H,4-11,13H2,1H3

Standard InChI Key:  SSXRFRFEEBHRFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1071   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1497   -5.8077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1431   -4.6079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1009   -4.0134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158   -7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8201   -8.6710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571   -8.0674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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  8  3  1  0
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  9 10  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3987055

   1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.43

Molecular Weight (Monoisotopic): 485.1749

AlogP: 3.28

#Rotatable Bonds: 5

Polar Surface Area: 54.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.29

CX LogP: 3.31

CX LogD: 3.28

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.24

References

1.  (2015)  Carbamate compounds and of making and using same, 

Source

Source(1):

• BindingDB Database