bantag-1

Ligand id: 6176

Name: bantag-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 8
Rotatable bonds 29
Topological polar surface area 199.26
Molecular weight 894.63
XLogP 4.71
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-(cyclohexa-1,3-dien-1-yl)-N-methylpropanamido)-3-{[1-cyclohexyl-3-hydroxy-4-({3-methyl-1-[({5-[(trimethylazaniumyl)methyl]cyclohexa-1,5-dien-1-yl}methyl)carbamoyl]butyl}carbamoyl)butan-2-yl]amino}-3-hydroxypropyl]-1H-imidazol-3-ium
Comments
This compound is represented here without its trifluoroacatate salt. Image redrawn from the illustration contained in Supplemental Materials of the conceptual article [1].
Database Links
GtoPdb PubChem SID 178102797
PubChem CID 73755180
Search Google for chemical match using the InChIKey DAWSYEXBFLQUER-SLMIJXFKSA-P
Search Google for chemicals with the same backbone DAWSYEXBFLQUER
Search UniChem for chemical match using the InChIKey DAWSYEXBFLQUER-SLMIJXFKSA-P
Search UniChem for chemicals with the same backbone DAWSYEXBFLQUER