General Information of the Compound
| Compound ID |
CP0371825
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| Compound Name |
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]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]hexanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
BDBM21133
CCK-Opioid Peptide, 3
CHEMBL408330
Tyr-D-Nle-Gly-Trp-NMeNle-Asp-Phe-NH2
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| Structure |
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| Formula |
C48H63N9O10
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| Molecular Weight |
926.085
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| Canonical SMILES |
CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39-,40-/m0/s1
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| InChIKey |
KJQHRGYUFQCLJG-ACEPAJJMSA-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: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor
Clinical Information about the Compound