General Information of the Compound
| Compound ID |
CP0874899
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| Compound Name |
5,5-difluoro-7,9-dimethyl-3-(2-(3-(3-((1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylcarbamoyl)-1H-indazol-1-yl)propylamino)-2-oxoethylamino)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Formula |
C33H41BF2N8O2
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| Molecular Weight |
630.553
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(NCC(=O)NCCCn3nc(C(=O)N[C@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C33H41BF2N8O2/c1-21-16-22(2)43-29(21)19-26-12-13-30(44(26)34(43,35)36)38-20-31(45)37-14-7-15-42-28-11-5-4-10-27(28)32(40-42)33(46)39-23-17-24-8-6-9-25(18-23)41(24)3/h4-5,10-13,16,19,23-25,38H,6-9,14-15,17-18,20H2,1-3H3,(H,37,45)(H,39,46)/t23-,24+,25-
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| InChIKey |
MGVAXVSGNNKWEZ-QEIWAGNOSA-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