General Information of the Compound
| Compound ID |
CP0450717
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| Compound Name |
4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-ethylaniline
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| Structure |
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| Formula |
C32H40N2O3
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| Molecular Weight |
500.683
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| Canonical SMILES |
CCNc1ccc(cc1)[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4OC
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| InChI |
InChI=1S/C32H40N2O3/c1-4-33-23-10-7-21(8-11-23)24-18-30-13-14-32(24,36-3)29-31(30)15-16-34(19-20-5-6-20)26(30)17-22-9-12-25(35-2)28(37-29)27(22)31/h7-12,20,24,26,29,33H,4-6,13-19H2,1-3H3/t24-,26-,29-,30-,31+,32-/m1/s1
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| InChIKey |
RQXSBINUFZALFA-BUVWRSTLSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor