(4-(N-((2R,3S)-3-((((hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl)oxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)-N-isobutylsulfamoyl)phenyl)boronic acid

ID: ALA5288702

Max Phase: Preclinical

Molecular Formula: C29H39BN2O9S

Molecular Weight: 602.52

Names and Identifiers

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OCC1C3C2)S(=O)(=O)c1ccc(B(O)O)cc1

Standard InChI:  InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20?,23?,24?,25-,26+,27?,28?/m0/s1

Standard InChI Key:  QIKRDCAMSNJRAO-FCHJHLRLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288702

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 602.52

Molecular Weight (Monoisotopic): 602.2469

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, Moitessier N..  (2020)  Design and discovery of boronic acid drugs.,  195  [PMID:32302879] [10.1016/j.ejmech.2020.112270]

Source

Source(1):

• Scientific Literature