BIIE0246   Click here for help

GtoPdb Ligand ID: 1547

Synonyms: BIIE 0246 | BIIE-0246
Compound class: Synthetic organic
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 14
Hydrogen bond donors 5
Rotatable bonds 19
Topological polar surface area 223.14
Molecular weight 895.45
XLogP 3.98
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=NCCCC(C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
Isomeric SMILES NC(=NCCC[C@@H](C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
InChI InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1
InChI Key RSJAXPUYVJKAAA-JPGJPTAESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-5-(diaminomethylideneamino)-N-[2-[3,5-dioxo-1,2-di(phenyl)-1,2,4-triazolidin-4-yl]ethyl]-2-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][2]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
Synonyms Click here for help
BIIE 0246 | BIIE-0246
Database Links Click here for help
CAS Registry No. 246146-55-4 (source: Scifinder)
ChEMBL Ligand CHEMBL540989
GtoPdb PubChem SID 135649994
PubChem CID 9811493
Search Google for chemical match using the InChIKey RSJAXPUYVJKAAA-JPGJPTAESA-N
Search Google for chemicals with the same backbone RSJAXPUYVJKAAA
Search UniChem for chemical match using the InChIKey RSJAXPUYVJKAAA-JPGJPTAESA-N
Search UniChem for chemicals with the same backbone RSJAXPUYVJKAAA
Wikipedia BIIE-0246

Product suppliers

View disclaimer

Tocris
A 77636 hydrochloride
Cat. No. 1701