General Information of the Compound
| Compound ID |
CP0496996
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| Compound Name |
(2S,2'S,2''S)-N,N',N''-((4S,4'S,4''S)-2,2',2''-(2,2',2''-(2,2',2''-nitrilotris(ethane-2,1-diyl)tris(azanediyl))tris(2-oxoethane-2,1-diyl))tris(3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepine-4,2-diyl))tris(2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide)
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| Structure |
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| Formula |
C75H93N13O12
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| Molecular Weight |
1368.648
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
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| InChI |
InChI=1S/C75H93N13O12/c1-43-25-55(89)26-44(2)58(43)34-61(76)70(95)82-64-31-49-13-7-10-16-52(49)37-86(73(64)98)40-67(92)79-19-22-85(23-20-80-68(93)41-87-38-53-17-11-8-14-50(53)32-65(74(87)99)83-71(96)62(77)35-59-45(3)27-56(90)28-46(59)4)24-21-81-69(94)42-88-39-54-18-12-9-15-51(54)33-66(75(88)100)84-72(97)63(78)36-60-47(5)29-57(91)30-48(60)6/h7-18,25-30,61-66,89-91H,19-24,31-42,76-78H2,1-6H3,(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)/t61-,62-,63-,64-,65-,66-/m0/s1
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| InChIKey |
PRNBTKYAMOLYOE-SULQXJCYSA-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