General Information of the Compound
| Compound ID |
CP0429480
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| Compound Name |
(2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]-3-(3-nitrophenyl)prop-2-enamide
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| Structure |
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| Formula |
C29H31N3O6
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| Molecular Weight |
517.582
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C29H31N3O6/c33-22-8-7-19-15-23-29(35)11-10-21(30-24(34)9-6-17-2-1-3-20(14-17)32(36)37)27-28(29,25(19)26(22)38-27)12-13-31(23)16-18-4-5-18/h1-3,6-9,14,18,21,23,27,33,35H,4-5,10-13,15-16H2,(H,30,34)/b9-6+/t21-,23-,27+,28+,29-/m1/s1
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| InChIKey |
JVTNCAMTSNWREU-OKDLIUTPSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor