General Information of the Compound
| Compound ID |
CP0465004
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| Compound Name |
1-(1,4-diazepan-1-yl)-2-(5-methoxy-1-(4-methoxy-2,3-dimethylphenylsulfonyl)-2-methyl-1H-indol-3-yl)ethanone
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| Structure |
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| Formula |
C26H33N3O5S
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| Molecular Weight |
499.633
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| Canonical SMILES |
COc1ccc2n(c(C)c(CC(=O)N3CCCNCC3)c2c1)S(=O)(=O)c1ccc(OC)c(C)c1C
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| InChI |
InChI=1S/C26H33N3O5S/c1-17-18(2)25(10-9-24(17)34-5)35(31,32)29-19(3)21(22-15-20(33-4)7-8-23(22)29)16-26(30)28-13-6-11-27-12-14-28/h7-10,15,27H,6,11-14,16H2,1-5H3
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| InChIKey |
AVRCSHYHSGCUCL-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: PT01840, Vasopressin V1b receptor