4-(N-((2R,3S)-3-(((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy)carbonylamino)-2-hydroxy-4-phenylbutyl)-N-isobutylsulfamoyl)phenylboronic acid

ID: ALA4436207

PubChem CID: 135121357

Max Phase: Preclinical

Molecular Formula: C27H37BN2O9S

Molecular Weight: 576.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(B(O)O)cc1

Standard InChI:  InChI=1S/C27H37BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33-34H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

Standard InChI Key:  CGVKYOROKILIOK-HEXNFIEUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4436207

   ---

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: 576.48

Molecular Weight (Monoisotopic): 576.2313

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. Wu G, Zhao T, Kang D, Zhang J, Song Y, Namasivayam V, Kongsted J, Pannecouque C, De Clercq E, Poongavanam V, Liu X, Zhan P..  (2019)  Overview of Recent Strategic Advances in Medicinal Chemistry.,  62  (21): [PMID:31050421] [10.1021/acs.jmedchem.9b00359]

2. Graham BJ, Windsor IW, Raines RT..  (2023)  Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.,  14  (2.0): [PMID:36793428] [10.1021/acsmedchemlett.2c00464]

Source

Source(1):

• Scientific Literature