compound 17 [PMID: 24257095]   Click here for help

GtoPdb Ligand ID: 9449

Compound class: Synthetic organic
Comment: Potent small molecule agonist of the C3a receptor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 14
Topological polar surface area 201.72
Molecular weight 497.24
XLogP 0.15
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(c1occ(n1)C(=O)NC(C(=O)O)CCCN=C(N)N)NC(=O)c1c[nH]c2c1cccc2)C
Isomeric SMILES CC(C[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)c1c[nH]c2c1cccc2)C
InChI InChI=1S/C24H31N7O5/c1-13(2)10-18(30-20(32)15-11-28-16-7-4-3-6-14(15)16)22-31-19(12-36-22)21(33)29-17(23(34)35)8-5-9-27-24(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)/t17-,18-/m0/s1
InChI Key WGEOKEOSKNNXJR-ROUUACIJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
Database Links Click here for help
GtoPdb PubChem SID 329968389
PubChem CID 71566654
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