General Information of the Compound
| Compound ID |
CP0490849
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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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
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| Structure |
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| Formula |
C93H120Cl2F3N17O17
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| Molecular Weight |
1875.985
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| Canonical SMILES |
CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(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/C93H120Cl2F3N17O17/c1-65(2)73-58-80(68-16-18-69(96)19-17-68)107-115-63-83(103-88(73)115)91(121)113-33-32-111(64-93(113,3)4)87(118)26-25-86(117)100-29-35-123-37-39-125-41-43-127-45-47-129-49-51-131-53-54-132-52-50-130-48-46-128-44-42-126-40-38-124-36-34-112-60-71(106-109-112)21-24-85(116)99-28-27-79(89(119)101-59-66-11-6-5-7-12-66)104-90(120)81(56-67-15-23-77(97)78(98)55-67)105-92(122)102-70-20-22-72-82(62-110-30-8-9-31-110)108-114(84(72)57-70)61-74-75(94)13-10-14-76(74)95/h5-7,10-20,22-23,55,57-58,60,63,65,79,81H,8-9,21,24-54,56,59,61-62,64H2,1-4H3,(H,99,116)(H,100,117)(H,101,119)(H,104,120)(H2,102,105,122)/t79-,81-/m0/s1
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| InChIKey |
NMZGJKDZAUPQTR-UAAHGKPPSA-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