General Information of the Compound
| Compound ID |
CP0533281
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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-[[(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]-3-(1H-indol-3-yl)-1-oxopropan-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 |
C90H132N14O24
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| Molecular Weight |
1794.12
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| 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](Cc1c[nH]c2ccccc12)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C90H132N14O24/c1-6-7-33-67(88(121)104(5)74(53-82(114)115)89(122)103(4)73(83(91)116)49-60-29-21-20-22-30-60)100-85(118)70(50-61-54-94-65-34-27-25-31-63(61)65)98-77(107)56-96-84(117)69(48-59(2)3)101-86(119)71(51-62-55-95-66-35-28-26-32-64(62)66)102-87(120)72(52-81(112)113)99-79(109)58-128-47-45-126-43-41-93-78(108)57-127-46-44-125-42-40-92-75(105)39-38-68(90(123)124)97-76(106)36-23-18-16-14-12-10-8-9-11-13-15-17-19-24-37-80(110)111/h20-22,25-32,34-35,54-55,59,67-74,94-95H,6-19,23-24,33,36-53,56-58H2,1-5H3,(H2,91,116)(H,92,105)(H,93,108)(H,96,117)(H,97,106)(H,98,107)(H,99,109)(H,100,118)(H,101,119)(H,102,120)(H,110,111)(H,112,113)(H,114,115)(H,123,124)/t67-,68-,69-,70-,71-,72-,73-,74+/m0/s1
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| InChIKey |
SRFNLHTYRMXCIP-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