General Information of the Compound
| Compound ID |
CP0373195
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Synonyms |
CHEMBL448998
Tyr-D-Ala-Gly-Phe-Met-Pro-Leu-Trp-NH-Bzl
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| Structure |
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| Formula |
C57H72N10O9S
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| Molecular Weight |
1073.331
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C57H72N10O9S/c1-35(2)28-46(54(73)65-48(53(72)60-32-39-16-9-6-10-17-39)31-40-33-59-44-19-12-11-18-42(40)44)66-56(75)49-20-13-26-67(49)57(76)45(25-27-77-4)64-55(74)47(30-37-14-7-5-8-15-37)63-50(69)34-61-51(70)36(3)62-52(71)43(58)29-38-21-23-41(68)24-22-38/h5-12,14-19,21-24,33,35-36,43,45-49,59,68H,13,20,25-32,34,58H2,1-4H3,(H,60,72)(H,61,70)(H,62,71)(H,63,69)(H,64,74)(H,65,73)(H,66,75)/t36-,43+,45+,46+,47+,48+,49+/m1/s1
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| InChIKey |
VUSRUVIDWSRKBU-POSUKJBFSA-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: PT01549, Mu-type opioid receptor
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor
Clinical Information about the Compound