General Information of the Compound
| Compound ID |
CP0046231
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| Compound Name |
Analog of Dynorphin A
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| Structure |
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| Formula |
C75H122N22O16
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| Molecular Weight |
1587.939
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCNC(=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/C75H122N22O16/c1-7-44(6)61(71(110)91-52(23-16-33-85-75(81)82)72(111)97-35-17-24-58(97)70(109)90-49(20-11-13-30-76)64(103)94-55(37-43(4)5)67(106)92-53(73(112)113)21-12-14-31-77)96-66(105)50(22-15-32-84-74(79)80)89-65(104)51-29-34-83-63(102)54(36-42(2)3)93-68(107)56(39-45-18-9-8-10-19-45)95-69(108)57(40-59(99)87-51)88-60(100)41-86-62(101)48(78)38-46-25-27-47(98)28-26-46/h8-10,18-19,25-28,42-44,48-58,61,98H,7,11-17,20-24,29-41,76-78H2,1-6H3,(H,83,102)(H,86,101)(H,87,99)(H,88,100)(H,89,104)(H,90,109)(H,91,110)(H,92,106)(H,93,107)(H,94,103)(H,95,108)(H,96,105)(H,112,113)(H4,79,80,84)(H4,81,82,85)/t44-,48-,49-,50-,51+,52-,53-,54-,55-,56+,57-,58-,61-/m0/s1
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| InChIKey |
UUDXDCXVXVLBMJ-SYNJULTKSA-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