General Information of the Compound
| Compound ID |
CP0534271
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
14-[[(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]-14-oxotetradecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C85H125N13O27S
|
||||||||||||||||||
| Molecular Weight |
1793.066
|
||||||||||||||||||
| 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](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(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/C85H125N13O27S/c1-6-7-26-62(83(115)98(5)69(49-77(108)109)84(116)97(4)68(78(86)110)46-56-23-17-16-18-24-56)94-81(113)66(47-59-50-89-61-27-22-21-25-60(59)61)92-72(101)51-90-79(111)64(44-55(2)3)95-80(112)65(45-57-30-32-58(33-31-57)54-126(119,120)121)96-82(114)67(48-76(106)107)93-74(103)53-125-43-41-123-39-37-88-73(102)52-124-42-40-122-38-36-87-70(99)35-34-63(85(117)118)91-71(100)28-19-14-12-10-8-9-11-13-15-20-29-75(104)105/h16-18,21-25,27,30-33,50,55,62-69,89H,6-15,19-20,26,28-29,34-49,51-54H2,1-5H3,(H2,86,110)(H,87,99)(H,88,102)(H,90,111)(H,91,100)(H,92,101)(H,93,103)(H,94,113)(H,95,112)(H,96,114)(H,104,105)(H,106,107)(H,108,109)(H,117,118)(H,119,120,121)/t62-,63-,64-,65-,66-,67-,68-,69+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ULVQYPVBXBEBST-DHTURBTBSA-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