General Information of the Compound
| Compound ID |
CP0453758
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| Compound Name |
CHEMBL2113195
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| Formula |
C29H30ClN5O7S
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| Molecular Weight |
628.107
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| Canonical SMILES |
COC(=O)c1cccc2\C(=N\NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(OCCCN(C)C)cc3)C(=O)Nc12
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| InChI |
InChI=1S/C29H30ClN5O7S/c1-34(2)16-5-17-42-21-12-14-22(15-13-21)43(39,40)35(20-10-8-19(30)9-11-20)18-25(36)32-33-27-23-6-4-7-24(29(38)41-3)26(23)31-28(27)37/h4,6-15H,5,16-18H2,1-3H3,(H,32,36)(H,31,33,37)
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| InChIKey |
UZIXSOYCYNWDNI-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor