(R)-N-(3-fluoro-4-(2-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)pyrrolidine-1-carbonyl)phenyl)acetamide

ID: ALA4529691

PubChem CID: 155545709

Max Phase: Preclinical

Molecular Formula: C23H30BFN2O4

Molecular Weight: 428.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(F)c1

Standard InChI:  InChI=1S/C23H30BFN2O4/c1-13(28)26-15-7-8-16(17(25)12-15)21(29)27-9-5-6-20(27)24-30-19-11-14-10-18(22(14,2)3)23(19,4)31-24/h7-8,12,14,18-20H,5-6,9-11H2,1-4H3,(H,26,28)/t14-,18-,19+,20-,23-/m0/s1

Standard InChI Key:  VRYJQJFTHFUANP-HVNOCCFSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4529691

   ---

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: 428.31

Molecular Weight (Monoisotopic): 428.2283

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

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