General Information of the Compound
| Compound ID |
CP0469442
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-(4-hydroxyphenyl)acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C83H124N12O22
|
||||||||||||||||||
| Molecular Weight |
1641.967
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)Cc1ccc(O)cc1)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C83H124N12O22/c1-4-5-30-65(81(110)95(3)69(53-77(105)106)82(111)94(2)68(78(84)107)50-58-27-19-18-20-28-58)93-80(109)67(52-60-54-88-63-31-24-23-29-62(60)63)92-73(100)55-89-79(108)64(90-72(99)51-59-35-37-61(96)38-36-59)32-25-26-41-85-74(101)56-116-48-47-115-45-43-87-75(102)57-117-49-46-114-44-42-86-70(97)40-39-66(83(112)113)91-71(98)33-21-16-14-12-10-8-6-7-9-11-13-15-17-22-34-76(103)104/h18-20,23-24,27-29,31,35-38,54,64-69,88,96H,4-17,21-22,25-26,30,32-34,39-53,55-57H2,1-3H3,(H2,84,107)(H,85,101)(H,86,97)(H,87,102)(H,89,108)(H,90,99)(H,91,98)(H,92,100)(H,93,109)(H,103,104)(H,105,106)(H,112,113)/t64-,65-,66-,67-,68-,69+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CPCGKBFIZZJNOY-GKSJVXRTSA-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: PT01124, Gastrin/cholecystokinin type B receptor