General Information of the Compound
| Compound ID |
CP0267761
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C77H128N24O17
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| Molecular Weight |
1662.022
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C77H128N24O17/c1-7-45(6)62(72(115)95-53(25-17-35-89-77(85)86)73(116)101-36-18-26-59(101)71(114)94-50(21-11-13-31-78)65(108)97-56(38-44(4)5)68(111)96-54(74(117)118)22-12-14-32-79)100-66(109)52(24-16-34-88-76(83)84)92-64(107)51(23-15-33-87-75(81)82)93-67(110)55(37-43(2)3)98-69(112)57(40-46-19-9-8-10-20-46)99-70(113)58(41-61(104)105)91-60(103)42-90-63(106)49(80)39-47-27-29-48(102)30-28-47/h8-10,19-20,27-30,43-45,49-59,62,102H,7,11-18,21-26,31-42,78-80H2,1-6H3,(H,90,106)(H,91,103)(H,92,107)(H,93,110)(H,94,114)(H,95,115)(H,96,111)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,104,105)(H,117,118)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
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| InChIKey |
PHLGOCGKJRRHBR-LMVWZCQBSA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01352, Mu-type opioid receptor