galmic   Click here for help

GtoPdb Ligand ID: 6119

Compound class: Synthetic organic
Comment: Drawn as described by Bartfai et al. (2004) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 18
Hydrogen bond donors 7
Rotatable bonds 16
Topological polar surface area 305.01
Molecular weight 988.44
XLogP 4.09
No. Lipinski's rules broken 3
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Canonical SMILES NCCCCC(C(=O)OC)NC(=O)C1(C)NC(=O)c2nc(oc2C)C(C)(NC(=O)c2nc(C(NC(=O)c3nc1oc3C)(C)C(=O)NCC1CCCCC1)oc2C)C(=O)NC1c2ccccc2c2c1cccc2
Isomeric SMILES NCCCC[C@@H](C(=O)OC)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@@](C)(NC(=O)c2nc([C@](NC(=O)c3nc1oc3C)(C)C(=O)NCC1CCCCC1)oc2C)C(=O)NC1c2ccccc2c2c1cccc2
InChI InChI=1S/C51H60N10O11/c1-26-36-41(64)61-51(6,45(68)55-38-32-21-13-11-19-30(32)31-20-12-14-22-33(31)38)48-58-37(28(3)72-48)40(63)60-50(5,44(67)54-34(42(65)69-7)23-15-16-24-52)47-57-35(27(2)71-47)39(62)59-49(4,46(56-36)70-26)43(66)53-25-29-17-9-8-10-18-29/h11-14,19-22,29,34,38H,8-10,15-18,23-25,52H2,1-7H3,(H,53,66)(H,54,67)(H,55,68)(H,59,62)(H,60,63)(H,61,64)/t34-,49-,50-,51-/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GAL2 receptor Rn Agonist Agonist <5.0 pKd - 1-2
pKd <5.0 (Kd >1x10-5 M) [1-2]
GAL1 receptor Hs Agonist Agonist 4.5 pKi - 1,3
pKi 4.5 (Ki 3.42x10-5 M) [1,3]