General Information of the Compound
| Compound ID |
CP0508133
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-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
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| Structure |
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| Formula |
C87H129N13O27S
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| Molecular Weight |
1821.12
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| 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](CCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C87H129N13O27S/c1-3-5-29-65(81(112)92-54-75(104)94-70(50-60-53-91-64-31-25-24-28-63(60)64)83(114)97-66(30-6-4-2)86(117)100-55-61(101)51-72(100)85(116)98-68(80(88)111)48-58-26-20-19-21-27-58)96-82(113)69(49-59-34-36-62(37-35-59)127-128(120,121)122)99-84(115)71(52-79(109)110)95-77(106)57-126-47-45-124-43-41-90-76(105)56-125-46-44-123-42-40-89-73(102)39-38-67(87(118)119)93-74(103)32-22-17-15-13-11-9-7-8-10-12-14-16-18-23-33-78(107)108/h19-21,24-28,31,34-37,53,61,65-72,91,101H,3-18,22-23,29-30,32-33,38-52,54-57H2,1-2H3,(H2,88,111)(H,89,102)(H,90,105)(H,92,112)(H,93,103)(H,94,104)(H,95,106)(H,96,113)(H,97,114)(H,98,116)(H,99,115)(H,107,108)(H,109,110)(H,118,119)(H,120,121,122)/t61-,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1
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| InChIKey |
GCLKVXOCZDHVEF-DOERNWQRSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor