General Information of the Compound
| Compound ID |
CP0440662
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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)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-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 |
C88H128N14O28S
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| Molecular Weight |
1862.129
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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)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C88H128N14O28S/c1-3-5-27-65(82(115)94-54-75(105)96-70(49-59-53-93-64-30-24-22-26-62(59)64)85(118)99-66(28-6-4-2)83(116)102-72(51-80(112)113)87(120)100-68(81(89)114)48-58-52-92-63-29-23-21-25-61(58)63)98-84(117)69(47-57-33-35-60(36-34-57)130-131(123,124)125)101-86(119)71(50-79(110)111)97-77(107)56-129-46-44-127-42-40-91-76(106)55-128-45-43-126-41-39-90-73(103)38-37-67(88(121)122)95-74(104)31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-78(108)109/h21-26,29-30,33-36,52-53,65-72,92-93H,3-20,27-28,31-32,37-51,54-56H2,1-2H3,(H2,89,114)(H,90,103)(H,91,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,117)(H,99,118)(H,100,120)(H,101,119)(H,102,116)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
CYCOQCORURTMQB-BOVVMFHJSA-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