General Information of the Compound
| Compound ID |
CP0455875
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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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
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| Structure |
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| Formula |
C89H112Cl2F3N17O15
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| Molecular Weight |
1787.879
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| Canonical SMILES |
CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(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/C89H112Cl2F3N17O15/c1-61(2)69-54-76(64-16-18-65(92)19-17-64)103-111-59-79(99-84(69)111)87(117)109-33-32-107(60-89(109,3)4)83(114)26-25-82(113)96-29-35-119-37-39-121-41-43-123-45-47-125-49-50-126-48-46-124-44-42-122-40-38-120-36-34-108-56-67(102-105-108)21-24-81(112)95-28-27-75(85(115)97-55-62-11-6-5-7-12-62)100-86(116)77(52-63-15-23-73(93)74(94)51-63)101-88(118)98-66-20-22-68-78(58-106-30-8-9-31-106)104-110(80(68)53-66)57-70-71(90)13-10-14-72(70)91/h5-7,10-20,22-23,51,53-54,56,59,61,75,77H,8-9,21,24-50,52,55,57-58,60H2,1-4H3,(H,95,112)(H,96,113)(H,97,115)(H,100,116)(H2,98,101,118)/t75-,77-/m0/s1
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| InChIKey |
MZZHAFWMIZGYBK-RMOZULIXSA-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