General Information of the Compound
| Compound ID |
CP0157988
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| Compound Name |
1-[2-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl]-3-methylurea
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| Structure |
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| Formula |
C31H36Cl2N6O4S
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| Molecular Weight |
659.64
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| Canonical SMILES |
CNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1Cl
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| InChI |
InChI=1S/C31H36Cl2N6O4S/c1-36-31(41)37-13-10-20-11-14-39(15-12-20)30(40)28(17-21-4-2-6-23(16-21)29(34)35)38-44(42,43)25-7-3-5-22(18-25)26-9-8-24(32)19-27(26)33/h2-9,16,18-20,28,38H,10-15,17H2,1H3,(H3,34,35)(H2,36,37,41)/t28-/m0/s1
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| InChIKey |
VBGVWKFAVGGQCH-NDEPHWFRSA-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