General Information of the Compound
| Compound ID |
CP0400843
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| Compound Name |
(3S,6R,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-12-((1H-indol-3-yl)methyl)-18-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-1-((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)-15-butyl-9-(3-guanidinopropyl)-6-(naphthalen-2-ylmethyl)-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazaicosan-20-oic acid
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| Structure |
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| Formula |
C76H90N16O12
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| Molecular Weight |
1419.656
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C76H90N16O12/c1-4-5-23-58(68(97)90-64(38-66(94)95)73(102)87-60(67(78)96)32-45-16-7-6-8-17-45)85-71(100)62(34-51-39-83-57-24-14-13-22-54(51)57)89-69(98)59(25-15-28-82-76(79)80)86-70(99)61(33-46-26-27-47-18-9-10-19-48(47)31-46)88-72(101)63(36-52-40-81-42-84-52)91-74(103)65-35-49-20-11-12-21-50(49)41-92(65)75(104)56(77)37-55-43(2)29-53(93)30-44(55)3/h6-14,16-22,24,26-27,29-31,39-40,42,56,58-65,83,93H,4-5,15,23,25,28,32-38,41,77H2,1-3H3,(H2,78,96)(H,81,84)(H,85,100)(H,86,99)(H,87,102)(H,88,101)(H,89,98)(H,90,97)(H,91,103)(H,94,95)(H4,79,80,82)/t56-,58-,59-,60-,61+,62-,63-,64-,65+/m0/s1
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| InChIKey |
TVINVHGLLFLSBP-XDVIOIQHSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor