General Information of the Compound
| Compound ID |
CP0303774
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C73H120N24O17
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| Molecular Weight |
1605.914
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=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](CCCNC(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/C73H120N24O17/c1-5-42(4)59(68(111)92-50(23-15-33-85-73(81)82)69(112)97-34-16-24-55(97)67(110)91-47(19-9-11-29-74)62(105)94-52(35-41(2)3)64(107)93-51(70(113)114)20-10-12-30-75)96-63(106)49(22-14-32-84-72(79)80)89-61(104)48(21-13-31-83-71(77)78)90-66(109)54(38-58(101)102)95-65(108)53(37-43-17-7-6-8-18-43)88-57(100)40-86-56(99)39-87-60(103)46(76)36-44-25-27-45(98)28-26-44/h6-8,17-18,25-28,41-42,46-55,59,98H,5,9-16,19-24,29-40,74-76H2,1-4H3,(H,86,99)(H,87,103)(H,88,100)(H,89,104)(H,90,109)(H,91,110)(H,92,111)(H,93,107)(H,94,105)(H,95,108)(H,96,106)(H,101,102)(H,113,114)(H4,77,78,83)(H4,79,80,84)(H4,81,82,85)/t42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1
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| InChIKey |
GBWRFRNRTHKYGC-WMMJVZBNSA-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