General Information of the Compound
| Compound ID |
CP0469436
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-6-[(2-methylphenyl)carbamoylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-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 |
C96H139N15O29S
|
||||||||||||||||||
| Molecular Weight |
1999.311
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OKQYFUTVJIHUEB-UCFSWNRUSA-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