General Information of the Compound
| Compound ID |
CP0485597
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| Compound Name |
CHEMBL2113196
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| Formula |
C29H31ClN6O6S
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| Molecular Weight |
627.123
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| Canonical SMILES |
CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)N(CC(N)=O)c2ccccc12)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C29H31ClN6O6S/c1-34(2)16-5-17-42-22-12-14-23(15-13-22)43(40,41)36(21-10-8-20(30)9-11-21)19-27(38)32-33-28-24-6-3-4-7-25(24)35(29(28)39)18-26(31)37/h3-4,6-15H,5,16-19H2,1-2H3,(H2,31,37)(H,32,38)/b33-28-
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| InChIKey |
GYHQAEKZTVAKRJ-MDVFONAFSA-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