General Information of the Compound
| Compound ID |
CP0510433
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| Compound Name |
4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[7-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]heptylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
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| Structure |
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| Formula |
C45H69F2N9O7
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| Molecular Weight |
886.099
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| Canonical SMILES |
CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc(cc1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1
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| InChI |
InChI=1S/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35?,36?,37?,38-/m0/s1
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| InChIKey |
YMPXNWVXTASQGZ-FIUDAGRWSA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT04523, C-C chemokine receptor type 5