RO116-9132/238   Click here for help

GtoPdb Ligand ID: 790

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 68.82
Molecular weight 552.24
XLogP 5.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(NC(=O)NC(C(C)C)C[N+]2(C)CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
Isomeric SMILES COc1cc(NC(=O)N[C@H](C(C)C)C[N+]2(C)CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
InChI InChI=1S/C28H39Cl2N3O4/c1-18(2)24(32-28(34)31-21-15-25(35-4)27(37-6)26(16-21)36-5)17-33(3)11-9-19(10-12-33)13-20-7-8-22(29)23(30)14-20/h7-8,14-16,18-19,24H,9-13,17H2,1-6H3,(H-,31,32,34)/p+1/t19?,24-,33?/m0/s1
InChI Key INQAQQXKVUWERW-WXJUUJJFSA-O
References
1. Bryan SA, Jose PJ, Topping JR, Wilhelm R, Soderberg C, Kertesz D, Barnes PJ, Williams TJ, Hansel TT, Sabroe I. (2002)
Responses of leukocytes to chemokines in whole blood and their antagonism by novel CC-chemokine receptor 3 antagonists.
Am J Respir Crit Care Med, 165 (12): 1602-9. [PMID:12070060]