General Information of the Compound
| Compound ID |
CP0388011
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| Compound Name |
(S)-3-((3S,6S,9S,12S,18R,26S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-2-yl)methyl)-18-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-9-(4-chlorobenzyl)-6-(3-guanidinopropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,21-heptaazacyclohexacosane-26-carboxamido)-4-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-oxobutanoic acid
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| Structure |
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| Formula |
C66H81ClN18O14
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| Molecular Weight |
1385.939
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C66H81ClN18O14/c67-40-19-15-38(16-20-40)27-49-62(96)80-47(14-8-24-74-66(70)71)61(95)84-51(29-41-28-39-11-4-5-12-45(39)77-41)64(98)79-46(60(94)85-53(32-56(89)90)65(99)81-48(57(69)91)26-36-9-2-1-3-10-36)13-6-7-23-73-54(87)31-52(82-58(92)44(68)25-37-17-21-43(86)22-18-37)59(93)75-34-55(88)78-50(63(97)83-49)30-42-33-72-35-76-42/h1-5,9-12,15-22,28,33,35,44,46-53,77,86H,6-8,13-14,23-27,29-32,34,68H2,(H2,69,91)(H,72,76)(H,73,87)(H,75,93)(H,78,88)(H,79,98)(H,80,96)(H,81,99)(H,82,92)(H,83,97)(H,84,95)(H,85,94)(H,89,90)(H4,70,71,74)/t44-,46-,47-,48+,49-,50-,51-,52+,53-/m0/s1
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| InChIKey |
YCEIOOXEUSAMIZ-RUJSPISNSA-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