General Information of the Compound
| Compound ID |
CP0427039
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| Compound Name |
(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
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| Structure |
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| Formula |
C85H104Cl2F3N17O13
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| Molecular Weight |
1699.773
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| Canonical SMILES |
CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C85H104Cl2F3N17O13/c1-57(2)65-50-72(60-16-18-61(88)19-17-60)99-107-55-75(95-80(65)107)83(113)105-33-32-103(56-85(105,3)4)79(110)26-25-78(109)92-29-35-115-37-39-117-41-43-119-45-46-120-44-42-118-40-38-116-36-34-104-52-63(98-101-104)21-24-77(108)91-28-27-71(81(111)93-51-58-11-6-5-7-12-58)96-82(112)73(48-59-15-23-69(89)70(90)47-59)97-84(114)94-62-20-22-64-74(54-102-30-8-9-31-102)100-106(76(64)49-62)53-66-67(86)13-10-14-68(66)87/h5-7,10-20,22-23,47,49-50,52,55,57,71,73H,8-9,21,24-46,48,51,53-54,56H2,1-4H3,(H,91,108)(H,92,109)(H,93,111)(H,96,112)(H2,94,97,114)/t71-,73-/m0/s1
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| InChIKey |
PZLKLBWAPZFZMJ-ZDSJDMMZSA-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: PT01871, Proteinase-activated receptor 1
Protein ID: PT04124, Proteinase-activated receptor 2