General Information of the Compound
| Compound ID |
CP0212818
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C75H123N21O17
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| Molecular Weight |
1590.939
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CNC(=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/C75H123N21O17/c1-8-44(6)61(71(110)90-52(24-17-33-84-75(81)82)72(111)96-34-18-25-58(96)70(109)89-50(21-12-14-30-76)65(104)93-55(36-43(4)5)67(106)91-53(73(112)113)22-13-15-31-77)95-66(105)51(23-16-32-83-74(79)80)88-62(101)45(7)40-85-64(103)54(35-42(2)3)92-68(107)56(38-46-19-10-9-11-20-46)94-69(108)57(39-60(99)100)87-59(98)41-86-63(102)49(78)37-47-26-28-48(97)29-27-47/h9-11,19-20,26-29,42-45,49-58,61,97H,8,12-18,21-25,30-41,76-78H2,1-7H3,(H,85,103)(H,86,102)(H,87,98)(H,88,101)(H,89,109)(H,90,110)(H,91,106)(H,92,107)(H,93,104)(H,94,108)(H,95,105)(H,99,100)(H,112,113)(H4,79,80,83)(H4,81,82,84)/t44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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| InChIKey |
MVPSEFZFBNTCMV-GKRIIVFHSA-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