General Information of the Compound
| Compound ID |
CP0371826
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| Compound Name |
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
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| Synonyms |
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
BDBM21132
CCK-Opioid Peptide, 2
CHEMBL382349
Tyr-D-Ala-Gly-Trp-NMeNle-Asp-Phe-NH2
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| Structure |
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| Formula |
C45H57N9O10
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| Molecular Weight |
884.004
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| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)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/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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| InChIKey |
LFIFGNCFEBAIHA-XSAWFYHVSA-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
Clinical Information about the Compound