General Information of the Compound
| Compound ID |
CP0403230
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-2-[2-[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL375412
H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-D-Trp-H
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H63N9O13
|
||||||||||||||||||
| Molecular Weight |
1034.137
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H63N9O13/c1-3-4-18-39(49(69)60-44(53(74)75)27-35-29-54-38-19-12-11-17-37(35)38)57-50(70)40(28-46(65)66)58-51(71)42(25-33-15-9-6-10-16-33)62-61-41(24-32-13-7-5-8-14-32)48(68)55-30-45(64)56-31(2)47(67)59-43(52(72)73)26-34-20-22-36(63)23-21-34/h5-17,19-23,29,31,39-44,54,61-63H,3-4,18,24-28,30H2,1-2H3,(H,55,68)(H,56,64)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,65,66)(H,72,73)(H,74,75)/t31-,39+,40+,41+,42+,43+,44-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LHFDBKUCTFELLO-WMRIFXDUSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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
Drug 1 ( H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-D-Trp-H )
| Drug Name | H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-D-Trp-H | ||
|---|---|---|---|
| Target(s) | |||