General Information of the Compound
| Compound ID |
CP0063725
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C76H124N22O16
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| Molecular Weight |
1601.966
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=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/C76H124N22O16/c1-7-45(6)62(72(111)92-53(25-17-35-86-76(82)83)73(112)98-36-18-26-59(98)71(110)91-51(21-11-13-31-77)66(105)95-56(38-44(4)5)68(107)93-54(74(113)114)22-12-14-32-78)97-67(106)52(24-16-34-85-75(80)81)90-65(104)50-23-15-33-84-64(103)55(37-43(2)3)94-69(108)57(40-46-19-9-8-10-20-46)96-70(109)58(41-60(100)88-50)89-61(101)42-87-63(102)49(79)39-47-27-29-48(99)30-28-47/h8-10,19-20,27-30,43-45,49-59,62,99H,7,11-18,21-26,31-42,77-79H2,1-6H3,(H,84,103)(H,87,102)(H,88,100)(H,89,101)(H,90,104)(H,91,110)(H,92,111)(H,93,107)(H,94,108)(H,95,105)(H,96,109)(H,97,106)(H,113,114)(H4,80,81,85)(H4,82,83,86)/t45-,49+,50+,51-,52-,53-,54-,55-,56-,57+,58-,59-,62-/m0/s1
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| InChIKey |
VBDHBWCUISGKHP-RQHQCWBJSA-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