General Information of the Compound
| Compound ID |
CP0424233
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
20-[[(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-(sulfomethyl)phenyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C91H137N13O27S
|
||||||||||||||||||
| Molecular Weight |
1877.228
|
||||||||||||||||||
| 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(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(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/C91H137N13O27S/c1-6-7-32-68(89(121)104(5)75(55-83(114)115)90(122)103(4)74(84(92)116)52-62-29-23-22-24-30-62)100-87(119)72(53-65-56-95-67-33-28-27-31-66(65)67)98-78(107)57-96-85(117)70(50-61(2)3)101-86(118)71(51-63-36-38-64(39-37-63)60-132(125,126)127)102-88(120)73(54-82(112)113)99-80(109)59-131-49-47-129-45-43-94-79(108)58-130-48-46-128-44-42-93-76(105)41-40-69(91(123)124)97-77(106)34-25-20-18-16-14-12-10-8-9-11-13-15-17-19-21-26-35-81(110)111/h22-24,27-31,33,36-39,56,61,68-75,95H,6-21,25-26,32,34-35,40-55,57-60H2,1-5H3,(H2,92,116)(H,93,105)(H,94,108)(H,96,117)(H,97,106)(H,98,107)(H,99,109)(H,100,119)(H,101,118)(H,102,120)(H,110,111)(H,112,113)(H,114,115)(H,123,124)(H,125,126,127)/t68-,69-,70-,71-,72-,73-,74-,75+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UNCZRYNALZQQOT-KZIIWPKASA-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