General Information of the Compound
| Compound ID |
CP0183020
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C72H117N25O16
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| Molecular Weight |
1588.887
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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]1CCCNC(=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/C72H117N25O16/c1-41(2)35-52(64(107)94-51(69(112)113)18-7-9-29-74)95-63(106)48(17-6-8-28-73)92-67(110)55-23-14-34-97(55)68(111)50(22-13-33-85-72(80)81)93-61(104)47-20-10-30-82-60(103)46(19-11-31-83-70(76)77)90-62(105)49(21-12-32-84-71(78)79)91-66(109)54(38-56(99)88-47)96-65(108)53(37-42-15-4-3-5-16-42)89-58(101)40-86-57(100)39-87-59(102)45(75)36-43-24-26-44(98)27-25-43/h3-5,15-16,24-27,41,45-55,98H,6-14,17-23,28-40,73-75H2,1-2H3,(H,82,103)(H,86,100)(H,87,102)(H,88,99)(H,89,101)(H,90,105)(H,91,109)(H,92,110)(H,93,104)(H,94,107)(H,95,106)(H,96,108)(H,112,113)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t45-,46-,47+,48-,49+,50-,51-,52-,53-,54+,55-/m0/s1
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| InChIKey |
SXKHDZYFPQAXJB-FIKYEUOGSA-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