General Information of the Compound
| Compound ID |
CP0440646
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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)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-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 |
C87H128N14O29S
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| Molecular Weight |
1866.117
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| Canonical SMILES |
CC(C)C[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](CCC(N)=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/C87H128N14O29S/c1-56(2)46-65(81(115)93-53-74(105)95-67(49-59-52-92-62-27-23-22-26-61(59)62)83(117)97-63(34-36-71(88)102)85(119)101(4)70(51-79(112)113)86(120)100(3)69(80(89)114)48-57-24-18-17-19-25-57)98-82(116)66(47-58-30-32-60(33-31-58)130-131(123,124)125)99-84(118)68(50-78(110)111)96-76(107)55-129-45-43-127-41-39-91-75(106)54-128-44-42-126-40-38-90-72(103)37-35-64(87(121)122)94-73(104)28-20-15-13-11-9-7-5-6-8-10-12-14-16-21-29-77(108)109/h17-19,22-27,30-33,52,56,63-70,92H,5-16,20-21,28-29,34-51,53-55H2,1-4H3,(H2,88,102)(H2,89,114)(H,90,103)(H,91,106)(H,93,115)(H,94,104)(H,95,105)(H,96,107)(H,97,117)(H,98,116)(H,99,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t63-,64-,65-,66-,67-,68-,69-,70+/m0/s1
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| InChIKey |
UEWNAJDTXPNQMH-DDYDKJNYSA-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