General Information of the Compound
| Compound ID |
CP0056102
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C72H115N19O16
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| Molecular Weight |
1502.829
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| Canonical SMILES |
CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC1=O)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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C72H115N19O16/c1-7-43(6)60-69(104)78-31-16-23-50(70(105)91-33-17-24-56(91)68(103)85-48(20-11-13-29-73)62(97)87-52(34-41(2)3)64(99)86-51(71(106)107)21-12-14-30-74)82-57(93)38-55(67(102)84-49(63(98)90-60)22-15-32-79-72(76)77)89-65(100)53(35-42(4)5)88-66(101)54(37-44-18-9-8-10-19-44)83-59(95)40-80-58(94)39-81-61(96)47(75)36-45-25-27-46(92)28-26-45/h8-10,18-19,25-28,41-43,47-56,60,92H,7,11-17,20-24,29-40,73-75H2,1-6H3,(H,78,104)(H,80,94)(H,81,96)(H,82,93)(H,83,95)(H,84,102)(H,85,103)(H,86,99)(H,87,97)(H,88,101)(H,89,100)(H,90,98)(H,106,107)(H4,76,77,79)/t43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60+/m0/s1
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| InChIKey |
PCNNSTOCKCFRQQ-AXGUWQFGSA-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