SB290157   

GtoPdb Ligand ID: 3529

Synonyms: SB-290157
Compound class: Synthetic organic
Comment: SB290157 is an antagonist of the human Complement C3a receptor (C3aR).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 140.03
Molecular weight 412.21
XLogP -0.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(C(=O)O)CCCN=C(N)N)COCC(c1ccccc1)c1ccccc1
Isomeric SMILES O=C(N[C@H](C(=O)O)CCCN=C(N)N)COCC(c1ccccc1)c1ccccc1
InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChI Key RRKKJYBCPXAJAO-IBGZPJMESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-5-(diaminomethylideneamino)-2-[[2-[2,2-di(phenyl)ethoxy]acetyl]amino]pentanoic acid
Synonyms
SB-290157
Database Links
ChEMBL Ligand CHEMBL389348
GtoPdb PubChem SID 178100508
PubChem CID 5311120
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