BIIL 260   Click here for help

GtoPdb Ligand ID: 6154

Synonyms: BIIL-260 | BIIL260
PDB Ligand
Compound class: Synthetic organic
Comment: BIIL 260 is a leukotriene B4 (BLT1) receptor antagonist and is the active metabolite of the prodrug BIIL 284 (amelubant).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 88.56
Molecular weight 466.23
XLogP 7.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Oc1ccc(cc1)C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(=N)N)(C)C
Isomeric SMILES Oc1ccc(cc1)C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(=N)N)(C)C
InChI InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)
InChI Key MBLJFKQACMILLC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug amelubant
IUPAC Name Click here for help
4-[(3-{4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxymethyl}phenyl)methoxy]benzene-1-carboximidamide
Synonyms Click here for help
BIIL-260 | BIIL260
Database Links Click here for help
CAS Registry No. 204974-93-6 (source: Scifinder)
GtoPdb PubChem SID 178102775
PubChem CID 9956189
RCSB PDB Ligand 7Y9
Search Google for chemical match using the InChIKey MBLJFKQACMILLC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MBLJFKQACMILLC
Search UniChem for chemical match using the InChIKey MBLJFKQACMILLC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MBLJFKQACMILLC