General Information of the Compound
| Compound ID |
CP0469440
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-carboxybutanoylamino)-1-oxopropan-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 |
C85H130N14O27
|
||||||||||||||||||
| Molecular Weight |
1780.046
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CNC(=O)CCCC(O)=O)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C85H130N14O27/c1-3-5-30-60(79(115)91-53-71(103)93-64(48-57-51-89-59-32-25-24-29-58(57)59)81(117)96-61(31-6-4-2)80(116)98-66(50-77(112)113)83(119)97-63(78(86)114)47-56-27-20-19-21-28-56)95-84(120)67(52-90-68(100)34-26-36-75(108)109)99-82(118)65(49-76(110)111)94-73(105)55-126-46-44-124-42-40-88-72(104)54-125-45-43-123-41-39-87-69(101)38-37-62(85(121)122)92-70(102)33-22-17-15-13-11-9-7-8-10-12-14-16-18-23-35-74(106)107/h19-21,24-25,27-29,32,51,60-67,89H,3-18,22-23,26,30-31,33-50,52-55H2,1-2H3,(H2,86,114)(H,87,101)(H,88,104)(H,90,100)(H,91,115)(H,92,102)(H,93,103)(H,94,105)(H,95,120)(H,96,117)(H,97,119)(H,98,116)(H,99,118)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,121,122)/t60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VMFFXQXFIYFZKK-OMBHGISSSA-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