XMT-1191   Click here for help

GtoPdb Ligand ID: 6486

Compound class: Synthetic organic
Comment: XMT-1191 is released from XMT-1107 congugate prodrug to a PMF polymer (hence no PubChem structure for XMT-1107)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 139.02
Molecular weight 544.28
XLogP 2.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC1C(CCC2(C1C1(C)OC1CC=C(C)C)CO2)OC(=O)NCc1ccc(cc1)NC(=O)CCCC(=O)O
Isomeric SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)NCc1ccc(cc1)NC(=O)CCCC(=O)O
InChI InChI=1S/C29H40N2O8/c1-18(2)8-13-22-28(3,39-22)26-25(36-4)21(14-15-29(26)17-37-29)38-27(35)30-16-19-9-11-20(12-10-19)31-23(32)6-5-7-24(33)34/h8-12,21-22,25-26H,5-7,13-17H2,1-4H3,(H,30,35)(H,31,32)(H,33,34)/t21-,22-,25-,26-,28+,29+/m1/s1
InChI Key HRLDHINFRLTOEQ-UZHVHHFFSA-N
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Molecular structure representations generated using Open Babel