Compound Synopsis
Compound Overview
Bioactivity Data Summary
Protein Affinity Profile
Cellline Sensitivity Profile

1225 - Overview - Compound Synopsis

Synonyms
FortovaseInvirase
ROCRo 31-8959/000
Ro-31-8959Ro-318959000
SAQUINAVIRSaquinavir
Molecular Formula
C38H50N6O5
InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
Smiles
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Cross References
UniChem16361
canSAR1225
PDBe (Protein Data Bank Europe)ROC
ChEMBLCHEMBL114
BindingDB519
Commercially Available
Yes


MOLECULAR_WEIGHT ALOGP HBOND_DONORS HBOND_ACCEPTORS ATOMS CONTAINS_TOXICOPHORE
Properties 670.38426873.092461199No


Compounds with the same scaffold


Image of compound ID: 1225
Murko Scaffold Family: 1 compoundsClick here to open a new canSAR search with these compounds

Maximum number shown here is 12


Compound Lineages


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