General Information of the Compound
| Compound ID |
CP0472186
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| Compound Name |
2,2,2-trichloroethyl N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]carbamate
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| Structure |
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| Formula |
C26H39Cl3N2O2
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| Molecular Weight |
517.969
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| Canonical SMILES |
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C(=O)OCC(Cl)(Cl)Cl
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| InChI |
InChI=1S/C26H39Cl3N2O2/c1-16-20-7-8-22-19-6-5-17-13-18(31(4)23(32)33-15-26(27,28)29)9-11-24(17,2)21(19)10-12-25(20,22)14-30(16)3/h5,16,18-22H,6-15H2,1-4H3/t16-,18-,19+,20+,21-,22-,24-,25-/m0/s1
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| InChIKey |
DINDUEXSAMHHDB-ARDBEANASA-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: PT01173, Histamine H3 receptor
Protein ID: PT01194, Histamine H3 receptor