General Information of the Compound
| Compound ID |
CP0390493
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| Compound Name |
(S,S,3S,3'S,3''S)-N,N',N''-(2,2',2''-nitrilotris(ethane-2,1-diyl))tris(2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide)
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| Structure |
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| Formula |
C69H84N10O9
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| Molecular Weight |
1197.492
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
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| InChI |
InChI=1S/C69H84N10O9/c1-40-25-52(80)26-41(2)55(40)34-58(70)67(86)77-37-49-16-10-7-13-46(49)31-61(77)64(83)73-19-22-76(23-20-74-65(84)62-32-47-14-8-11-17-50(47)38-78(62)68(87)59(71)35-56-42(3)27-53(81)28-43(56)4)24-21-75-66(85)63-33-48-15-9-12-18-51(48)39-79(63)69(88)60(72)36-57-44(5)29-54(82)30-45(57)6/h7-18,25-30,58-63,80-82H,19-24,31-39,70-72H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
BBPYIFGRDIJHBN-DIGKZBRYSA-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: PT01515, Mu-type opioid receptor