General Information of the Compound
| Compound ID |
CP0440651
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-6-[[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-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]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 |
C90H134N14O29S
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| Molecular Weight |
1908.198
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C90H134N14O29S/c1-5-6-31-68(88(122)104(4)74(56-82(115)116)89(123)103(3)73(83(91)117)52-61-28-20-19-21-29-61)101-86(120)71(54-64-53-63-30-24-25-32-66(63)97-64)99-77(108)57-95-84(118)67(100-85(119)70(102-87(121)72(55-81(113)114)96-60(2)105)51-62-36-38-65(39-37-62)133-134(126,127)128)33-26-27-42-92-78(109)58-131-49-48-130-46-44-94-79(110)59-132-50-47-129-45-43-93-75(106)41-40-69(90(124)125)98-76(107)34-22-17-15-13-11-9-7-8-10-12-14-16-18-23-35-80(111)112/h19-21,24-25,28-30,32,36-39,53,67-74,97H,5-18,22-23,26-27,31,33-35,40-52,54-59H2,1-4H3,(H2,91,117)(H,92,109)(H,93,106)(H,94,110)(H,95,118)(H,96,105)(H,98,107)(H,99,108)(H,100,119)(H,101,120)(H,102,121)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H,126,127,128)/t67-,68-,69-,70-,71-,72-,73-,74+/m0/s1
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| InChIKey |
YXNZPENQMVNHAZ-INEZPIIVSA-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