General Information of the Compound
| Compound ID |
CP0267780
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C70H113N25O16
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| Molecular Weight |
1560.833
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(=O)N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C70H113N25O16/c1-39(2)32-49(61(104)92-48(67(110)111)17-7-9-27-72)93-60(103)45(16-6-8-26-71)90-65(108)53-21-13-31-95(53)66(109)47(20-12-30-82-70(78)79)91-64(107)52-36-84-58(101)44(18-10-28-80-68(74)75)88-59(102)46(19-11-29-81-69(76)77)89-63(106)51(35-54(97)87-52)94-62(105)50(34-40-14-4-3-5-15-40)86-56(99)38-83-55(98)37-85-57(100)43(73)33-41-22-24-42(96)25-23-41/h3-5,14-15,22-25,39,43-53,96H,6-13,16-21,26-38,71-73H2,1-2H3,(H,83,98)(H,84,101)(H,85,100)(H,86,99)(H,87,97)(H,88,102)(H,89,106)(H,90,108)(H,91,107)(H,92,104)(H,93,103)(H,94,105)(H,110,111)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t43-,44-,45-,46+,47-,48-,49-,50-,51+,52+,53-/m0/s1
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| InChIKey |
HQGLMUPOASCLOC-GAFYAZJLSA-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