General Information of the Compound
| Compound ID |
CP0469435
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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-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-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 |
C85H124N14O29S
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| Molecular Weight |
1838.063
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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](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C85H124N14O29S/c1-2-3-26-61(79(113)91-52-72(103)93-66(48-57-51-90-60-27-22-21-25-59(57)60)82(116)96-62(34-36-69(86)100)80(114)99-68(50-77(110)111)84(118)97-64(78(87)112)46-55-23-17-16-18-24-55)95-81(115)65(47-56-30-32-58(33-31-56)128-129(121,122)123)98-83(117)67(49-76(108)109)94-74(105)54-127-45-43-125-41-39-89-73(104)53-126-44-42-124-40-38-88-70(101)37-35-63(85(119)120)92-71(102)28-19-14-12-10-8-6-4-5-7-9-11-13-15-20-29-75(106)107/h16-18,21-25,27,30-33,51,61-68,90H,2-15,19-20,26,28-29,34-50,52-54H2,1H3,(H2,86,100)(H2,87,112)(H,88,101)(H,89,104)(H,91,113)(H,92,102)(H,93,103)(H,94,105)(H,95,115)(H,96,116)(H,97,118)(H,98,117)(H,99,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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| InChIKey |
OCVIYTKLKRGXCI-PZENOAITSA-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