General Information of the Compound
| Compound ID |
CP0491762
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C88H131N13O28S
|
||||||||||||||||||
| Molecular Weight |
1851.146
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C88H131N13O28S/c1-6-7-30-65(86(118)101(5)72(53-80(111)112)87(119)100(4)71(81(89)113)50-59-27-21-20-22-28-59)97-84(116)69(51-61-54-92-64-31-26-25-29-63(61)64)95-75(104)55-93-82(114)67(48-58(2)3)98-83(115)68(49-60-34-36-62(37-35-60)129-130(122,123)124)99-85(117)70(52-79(109)110)96-77(106)57-128-47-45-126-43-41-91-76(105)56-127-46-44-125-42-40-90-73(102)39-38-66(88(120)121)94-74(103)32-23-18-16-14-12-10-8-9-11-13-15-17-19-24-33-78(107)108/h20-22,25-29,31,34-37,54,58,65-72,92H,6-19,23-24,30,32-33,38-53,55-57H2,1-5H3,(H2,89,113)(H,90,102)(H,91,105)(H,93,114)(H,94,103)(H,95,104)(H,96,106)(H,97,116)(H,98,115)(H,99,117)(H,107,108)(H,109,110)(H,111,112)(H,120,121)(H,122,123,124)/t65-,66-,67-,68-,69-,70-,71-,72+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PINSHMBDYVQSGK-DKQBRMHGSA-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