BIIL 260   

GtoPdb Ligand ID: 6154

Synonyms: BIIL-260 | BIIL260
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).
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Compound class Synthetic organic
Prodrug amelubant
IUPAC Name
4-[(3-{4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxymethyl}phenyl)methoxy]benzene-1-carboximidamide
Synonyms
BIIL-260 | BIIL260
Database Links
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