General Information of the Compound
| Compound ID |
CP0469438
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S,3S)-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]-3-methyl-1-oxopentan-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 |
C85H133N13O24
|
||||||||||||||||||
| Molecular Weight |
1721.066
|
||||||||||||||||||
| 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](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@@H](C)CC)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C85H133N13O24/c1-8-10-33-62(83(115)98(7)68(51-76(108)109)84(116)97(6)67(78(86)110)48-58-30-24-23-25-31-58)94-80(112)65(49-59-52-89-61-34-29-28-32-60(59)61)92-71(101)53-90-79(111)64(47-56(3)4)95-82(114)77(57(5)9-2)96-81(113)66(50-75(106)107)93-73(103)55-122-46-44-120-42-40-88-72(102)54-121-45-43-119-41-39-87-69(99)38-37-63(85(117)118)91-70(100)35-26-21-19-17-15-13-11-12-14-16-18-20-22-27-36-74(104)105/h23-25,28-32,34,52,56-57,62-68,77,89H,8-22,26-27,33,35-51,53-55H2,1-7H3,(H2,86,110)(H,87,99)(H,88,102)(H,90,111)(H,91,100)(H,92,101)(H,93,103)(H,94,112)(H,95,114)(H,96,113)(H,104,105)(H,106,107)(H,108,109)(H,117,118)/t57-,62-,63-,64-,65-,66-,67-,68+,77-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OXFXQOCCGDCIHC-HACKIENRSA-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