General Information of the Compound
| Compound ID |
CP0458695
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| Compound Name |
N-[4-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]butyl]-3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanamide
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| Structure |
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| Formula |
C44H49BF2N8O4S
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| Molecular Weight |
834.803
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C44H49BF2N8O4S/c1-28-21-29(2)54-39(28)23-36-13-12-35(55(36)45(54,46)47)14-16-42(57)48-17-6-7-20-59-37-10-8-9-33(22-37)27-53-44-38(31(4)50-53)24-40(60-44)43(58)51-18-19-52(30(3)26-51)41-15-11-34(25-49-41)32(5)56/h8-13,15,21-25,30H,6-7,14,16-20,26-27H2,1-5H3,(H,48,57)/t30-/m1/s1
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| InChIKey |
YZMVAFHWPQDLOE-SSEXGKCCSA-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