General Information of the Compound
| Compound ID |
CP0268799
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C74H120N22O16
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| Molecular Weight |
1573.912
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N1)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/C74H120N22O16/c1-7-43(6)60(70(109)90-50(23-16-32-83-74(80)81)71(110)96-33-17-24-57(96)69(108)89-48(20-11-13-29-75)63(102)93-53(35-42(4)5)65(104)91-51(72(111)112)21-12-14-30-76)95-64(103)49(22-15-31-82-73(78)79)88-68(107)56-39-84-62(101)52(34-41(2)3)92-66(105)54(37-44-18-9-8-10-19-44)94-67(106)55(38-58(98)87-56)86-59(99)40-85-61(100)47(77)36-45-25-27-46(97)28-26-45/h8-10,18-19,25-28,41-43,47-57,60,97H,7,11-17,20-24,29-40,75-77H2,1-6H3,(H,84,101)(H,85,100)(H,86,99)(H,87,98)(H,88,107)(H,89,108)(H,90,109)(H,91,104)(H,92,105)(H,93,102)(H,94,106)(H,95,103)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,60-/m0/s1
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| InChIKey |
PTSYWCRMWFGUAU-GPSGTAMUSA-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