5-(N-((2R,3S)-3-(((((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl)oxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)-N-isobutylsulfamoyl)-1,1-dihydroxy-3-oxo-1,3-dihydrobenzo[c][1,2]oxaborol-1-uide

ID: ALA5266997

Max Phase: Preclinical

Molecular Formula: C28H36BN2O11S-

Molecular Weight: 619.48

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)c1ccc2c(c1)C(=O)O[B-]2(O)O

Standard InChI:  InChI=1S/C28H36BN2O11S/c1-17(2)14-31(43(37,38)19-8-9-22-21(13-19)26(33)42-29(22,35)36)15-24(32)23(12-18-6-4-3-5-7-18)30-28(34)41-25-16-40-27-20(25)10-11-39-27/h3-9,13,17,20,23-25,27,32,35-36H,10-12,14-16H2,1-2H3,(H,30,34)/q-1/t20-,23-,24+,25-,27+/m0/s1

Standard InChI Key:  YAKWEBDNMFOPCT-AYENOPNPSA-N

Molfile:  

 
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M  CHG  1  40  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5266997

   ---

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: 619.48

Molecular Weight (Monoisotopic): 619.2138

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. 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