General Information of the Compound
| Compound ID |
CP0477172
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| Compound Name |
(1S,2S,9R,17R)-18-(cyclopropylmethyl)-5-methyl-10-oxa-6,7,18-triazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
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| Structure |
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| Formula |
C22H25N3O3
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| Molecular Weight |
379.46
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| Canonical SMILES |
Cc1n[nH]c2[C@@H]3Oc4c5c(C[C@H]6N(CC7CC7)CC[C@@]35[C@@]6(O)Cc12)ccc4O
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| InChI |
InChI=1S/C22H25N3O3/c1-11-14-9-22(27)16-8-13-4-5-15(26)19-17(13)21(22,20(28-19)18(14)24-23-11)6-7-25(16)10-12-2-3-12/h4-5,12,16,20,26-27H,2-3,6-10H2,1H3,(H,23,24)/t16-,20+,21+,22-/m1/s1
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| InChIKey |
AFFXGZIGXWOFIG-YPVJZLTNSA-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: PT01515, Mu-type opioid receptor