General Information of the Compound
| Compound ID |
CP0469433
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-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]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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 |
C89H131N13O28S
|
||||||||||||||||||
| Molecular Weight |
1863.157
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)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@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C89H131N13O28S/c1-3-5-30-65(82(114)100-72(55-80(111)112)86(118)98-68(81(90)113)51-59-27-20-19-21-28-59)96-84(116)70(53-61-56-93-64-32-25-24-29-63(61)64)101-87(119)73-33-26-44-102(73)88(120)66(31-6-4-2)97-83(115)69(52-60-36-38-62(39-37-60)130-131(123,124)125)99-85(117)71(54-79(109)110)95-77(106)58-129-50-48-127-46-43-92-76(105)57-128-49-47-126-45-42-91-74(103)41-40-67(89(121)122)94-75(104)34-22-17-15-13-11-9-7-8-10-12-14-16-18-23-35-78(107)108/h19-21,24-25,27-29,32,36-39,56,65-73,93H,3-18,22-23,26,30-31,33-35,40-55,57-58H2,1-2H3,(H2,90,113)(H,91,103)(H,92,105)(H,94,104)(H,95,106)(H,96,116)(H,97,115)(H,98,118)(H,99,117)(H,100,114)(H,101,119)(H,107,108)(H,109,110)(H,111,112)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JVXUNHXYBLGVPM-QHGDRRMBSA-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