General Information of the Compound
| Compound ID |
CP0274780
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C70H115N25O17
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| Molecular Weight |
1578.848
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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](N)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)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/C70H115N25O17/c1-39(2)32-50(62(106)92-49(67(111)112)17-7-9-27-72)93-61(105)46(16-6-8-26-71)90-65(109)53-21-13-31-95(53)66(110)48(20-12-30-83-70(79)80)91-58(102)44(74)36-85-59(103)45(18-10-28-81-68(75)76)88-60(104)47(19-11-29-82-69(77)78)89-64(108)52(35-56(99)100)94-63(107)51(34-40-14-4-3-5-15-40)87-55(98)38-84-54(97)37-86-57(101)43(73)33-41-22-24-42(96)25-23-41/h3-5,14-15,22-25,39,43-53,96H,6-13,16-21,26-38,71-74H2,1-2H3,(H,84,97)(H,85,103)(H,86,101)(H,87,98)(H,88,104)(H,89,108)(H,90,109)(H,91,102)(H,92,106)(H,93,105)(H,94,107)(H,99,100)(H,111,112)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/t43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
IJNUNIRFWZVQTK-RAIDLXLHSA-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