General Information of the Compound
| Compound ID |
CP0415677
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| Compound Name |
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-(2-fluoroethoxy)-16-(2-hydroxypropan-2-yl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
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| Structure |
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| Formula |
C27H36FNO4
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| Molecular Weight |
457.586
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| Canonical SMILES |
CC(C)(O)[C@H]1C[C@]23CC[C@@]1(OCCF)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
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| InChI |
InChI=1S/C27H36FNO4/c1-24(2,31)19-14-25-7-8-27(19,32-12-10-28)23-26(25)9-11-29(15-16-3-4-16)20(25)13-17-5-6-18(30)22(33-23)21(17)26/h5-6,16,19-20,23,30-31H,3-4,7-15H2,1-2H3/t19-,20-,23-,25-,26+,27+/m1/s1
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| InChIKey |
VKHMXTVEQIZBFB-QGBARRRRSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor