General Information of the Compound
| Compound ID |
CP0387321
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| Compound Name |
N-[2-[3-[[12-chloro-2-(1-methyl-2-oxo-4-sulfanylidenepyrimidin-5-yl)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-5-yl]amino]propanoylamino]ethyl]-6-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]hexanamide
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| Structure |
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| Formula |
C42H47BClF2N9O4S2
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| Molecular Weight |
890.292
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCNC(=O)CCNc3nc4C(c5ccc(Cl)cc5C=Cc4s3)c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C42H47BClF2N9O4S2/c1-25-21-26(2)54-33(25)23-30-11-10-29(55(30)43(54,45)46)12-15-36(57)47-17-6-4-5-7-35(56)48-19-20-49-37(58)16-18-50-41-51-39-34(61-41)14-8-27-22-28(44)9-13-31(27)38(39)32-24-53(3)42(59)52-40(32)60/h8-11,13-14,21-24,38H,4-7,12,15-20H2,1-3H3,(H,47,57)(H,48,56)(H,49,58)(H,50,51)(H,52,59,60)
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| InChIKey |
UGSUTNKAPWLSMZ-UHFFFAOYSA-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