General Information of the Compound
| Compound ID |
CP0396523
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| Compound Name |
N-[1-[3-[1-(3,4-dichloroanilino)-5-oxo-8,9-dihydro-7H-pyrido[4,3-c]azepin-6-yl]propyl]piperidin-4-yl]-N-methylmethanesulfonamide
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| Structure |
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| Formula |
C25H33Cl2N5O3S
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| Molecular Weight |
554.544
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| Canonical SMILES |
CN(C1CCN(CCCN2CCCc3c(Nc4ccc(Cl)c(Cl)c4)nccc3C2=O)CC1)S(C)(=O)=O
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| InChI |
InChI=1S/C25H33Cl2N5O3S/c1-30(36(2,34)35)19-9-15-31(16-10-19)12-4-14-32-13-3-5-20-21(25(32)33)8-11-28-24(20)29-18-6-7-22(26)23(27)17-18/h6-8,11,17,19H,3-5,9-10,12-16H2,1-2H3,(H,28,29)
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| InChIKey |
AWEGVPOPWDMWCC-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
Protein ID: PT01021, C-C chemokine receptor type 2
Protein ID: PT00903, C-C chemokine receptor type 5