compound 21 [PMID: 25259874]   

GtoPdb Ligand ID: 8381

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 12
Topological polar surface area 156.98
Molecular weight 448.22
XLogP 1.43
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1nc([nH]c1C)C(c1ccccc1)c1ccccc1)NC(C(=O)O)CCCNC(=N)N
Isomeric SMILES O=C(c1nc([nH]c1C)C(c1ccccc1)c1ccccc1)N[C@H](C(=O)O)CCCNC(=N)N
InChI InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
InChI Key RFBOIZXPIAOMAX-SFHVURJKSA-N
References
1. Reid RC, Yau MK, Singh R, Hamidon JK, Lim J, Stoermer MJ, Fairlie DP. (2014)
Potent heterocyclic ligands for human complement c3a receptor.
J. Med. Chem., 57 (20): 8459-70. [PMID:25259874]