General Information of the Compound
| Compound ID |
CP0511993
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| Compound Name |
2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide
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| Formula |
C33H47N5O9
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| Molecular Weight |
657.765
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| Canonical SMILES |
CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
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| InChI |
InChI=1S/C33H47N5O9/c1-34-25(40)16-45-17-26(41)35-11-2-3-12-36-27(42)18-46-19-28(43)37-22-8-9-33(44)24-14-21-6-7-23(39)30-29(21)32(33,31(22)47-30)10-13-38(24)15-20-4-5-20/h6-7,20,22,24,31,39,44H,2-5,8-19H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t22-,24-,31+,32+,33-/m1/s1
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| InChIKey |
ASENGHRUTMGCNR-YNWXFNELSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor