(2-(Methylthio)phenyl) (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: ALA4576969

PubChem CID: 155553875

Max Phase: Preclinical

Molecular Formula: C22H30BNO3S

Molecular Weight: 399.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C22H30BNO3S/c1-21(2)14-12-17(21)22(3)18(13-14)26-23(27-22)19-10-7-11-24(19)20(25)15-8-5-6-9-16(15)28-4/h5-6,8-9,14,17-19H,7,10-13H2,1-4H3/t14-,17-,18+,19-,22-/m0/s1

Standard InChI Key:  PNOOCQHRLPMAPV-FQDUKEJRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576969

   ---

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: 399.37

Molecular Weight (Monoisotopic): 399.2039

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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