General Information of the Compound
| Compound ID |
CP0440636
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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]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]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 |
C89H133N13O27S
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| Molecular Weight |
1849.174
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(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)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C89H133N13O27S/c1-5-7-31-66(83(115)94-56-76(105)96-70(52-63-55-93-65-33-27-26-30-64(63)65)85(117)99-67(32-8-6-2)87(119)102(4)73(54-81(112)113)88(120)101(3)72(82(90)114)51-60-28-22-21-23-29-60)98-84(116)69(50-61-36-38-62(39-37-61)59-130(123,124)125)100-86(118)71(53-80(110)111)97-78(107)58-129-49-47-127-45-43-92-77(106)57-128-48-46-126-44-42-91-74(103)41-40-68(89(121)122)95-75(104)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-79(108)109/h21-23,26-30,33,36-39,55,66-73,93H,5-20,24-25,31-32,34-35,40-54,56-59H2,1-4H3,(H2,90,114)(H,91,103)(H,92,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,116)(H,99,117)(H,100,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t66-,67-,68-,69-,70-,71-,72-,73+/m0/s1
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| InChIKey |
XCLGMOBLDKFAEO-STMSITDASA-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