BML-281   

GtoPdb Ligand ID: 9664

Synonyms: compound 3 [PMID: 18642892]
Compound class: Synthetic organic
Comment: BML-281 is an experimental selective HDAC6/3 inhibitor [2], that has demonstrated anti-inflammatory activity in a murine model of colonic inflammation [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 142.79
Molecular weight 446.22
XLogP 3.28
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES ONC(=O)CCCCCCNC(=O)c1noc(c1)c1ccc(cc1)NC(=O)OC(C)(C)C
Isomeric SMILES ONC(=O)CCCCCCNC(=O)c1noc(c1)c1ccc(cc1)NC(=O)OC(C)(C)C
InChI InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
InChI Key WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
Synonyms
compound 3 [PMID: 18642892]
Database Links
BindingDB Ligand 50261816
CAS Registry No. 1045792-66-2 (source: PubChem)
ChEMBL Ligand CHEMBL511749
GtoPdb PubChem SID 348353623
PubChem CID 24951314
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