(2-Fluoro-6-methoxyphenyl) (2R)-(2-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)pyrrolidin-1-yl)methanone

ID: ALA4474217

PubChem CID: 155536851

Max Phase: Preclinical

Molecular Formula: C22H29BFNO4

Molecular Weight: 401.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C22H29BFNO4/c1-21(2)13-11-16(21)22(3)17(12-13)28-23(29-22)18-9-6-10-25(18)20(26)19-14(24)7-5-8-15(19)27-4/h5,7-8,13,16-18H,6,9-12H2,1-4H3/t13-,16-,17+,18-,22-/m0/s1

Standard InChI Key:  LNAHIARBRXEHIY-WUNIWJMRSA-N

Molfile:  

 
     RDKit          2D

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    6.3869  -15.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8056  -16.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5194  -10.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -9.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  6
 19 29  1  6
  3 30  1  0
  5 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474217

   ---

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: 401.29

Molecular Weight (Monoisotopic): 401.2174

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Plescia J, Dufresne C, Janmamode N, Wahba AS, Mittermaier AK, Moitessier N..  (2020)  Discovery of covalent prolyl oligopeptidase boronic ester inhibitors.,  185  [PMID:31732257] [10.1016/j.ejmech.2019.111783]

Source

Source(1):

• Scientific Literature