CGS 24012   Click here for help

GtoPdb Ligand ID: 418

Synonyms: CGS-24012 | CGS24012 | DPMA
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 144.01
Molecular weight 521.23
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(c1ccccc1C)c1cc(OC)cc(c1)OC
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC(c1ccccc1C)c1cc(OC)cc(c1)OC
InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
InChI Key BUHVIAUBTBOHAG-FOYDDCNASA-N

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