2-Benzyl-7-((R)-2-((3aR,4R,6R,7aS)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)pyrrolidine-1-carbonyl)isoindolin-1-one

ID: ALA4558566

PubChem CID: 155557727

Max Phase: Preclinical

Molecular Formula: C30H35BN2O4

Molecular Weight: 498.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4C(=O)c4cccc5c4C(=O)N(Cc4ccccc4)C5)O[C@]3(C)[C@@H]1C2

Standard InChI:  InChI=1S/C30H35BN2O4/c1-29(2)21-15-23(29)30(3)24(16-21)36-31(37-30)25-13-8-14-33(25)27(34)22-12-7-11-20-18-32(28(35)26(20)22)17-19-9-5-4-6-10-19/h4-7,9-12,21,23-25H,8,13-18H2,1-3H3/t21-,23-,24+,25+,30-/m1/s1

Standard InChI Key:  APHGNHQPDNKIMX-VUHXKOJWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558566

   ---

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: 498.43

Molecular Weight (Monoisotopic): 498.2690

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, De Cesco S, Patrascu MB, Kurian J, Di Trani J, Dufresne C, Wahba AS, Janmamode N, Mittermaier AK, Moitessier N..  (2019)  Integrated Synthetic, Biophysical, and Computational Investigations of Covalent Inhibitors of Prolyl Oligopeptidase and Fibroblast Activation Protein α.,  62  (17): [PMID:31393718] [10.1021/acs.jmedchem.9b00642]

Source

Source(1):

• Scientific Literature