General Information of the Compound
| Compound ID |
CP0373479
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| Compound Name |
(3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazol-5-yl)methyl)-9-((1H-indol-3-yl)methyl)-30-amino-3-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-15,21-dibenzyl-6-butyl-12-(3-guanidinopropyl)-31-(4-hydroxyphenyl)-27-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazahentriacontan-1-oic acid
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| Structure |
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| Formula |
C74H92N18O14
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| Molecular Weight |
1457.662
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C74H92N18O14/c1-3-4-24-54(67(100)92-61(38-63(95)96)73(106)88-56(64(76)97)33-44-17-8-5-9-18-44)86-71(104)59(36-48-39-81-53-25-15-14-23-51(48)53)90-68(101)55(26-16-31-80-74(77)78)87-70(103)58(35-46-21-12-7-13-22-46)89-72(105)60(37-49-40-79-42-83-49)91-69(102)57(34-45-19-10-6-11-20-45)85-62(94)41-82-65(98)43(2)84-66(99)52(75)32-47-27-29-50(93)30-28-47/h5-15,17-23,25,27-30,39-40,42-43,52,54-61,81,93H,3-4,16,24,26,31-38,41,75H2,1-2H3,(H2,76,97)(H,79,83)(H,82,98)(H,84,99)(H,85,94)(H,86,104)(H,87,103)(H,88,106)(H,89,105)(H,90,101)(H,91,102)(H,92,100)(H,95,96)(H4,77,78,80)/t43-,52+,54+,55+,56+,57+,58-,59+,60+,61+/m1/s1
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| InChIKey |
ZUUGDHAKGUQZKD-IDLZVHLMSA-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