General Information of the Compound
| Compound ID |
CP0480670
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| Compound Name |
(4R,5S)-4-Thiophen-3-yl-piperidine-3-carboxylic acid {(R)-3-[6-(4-chloro-phenylsulfanyl)-2-(4-methoxy-phenyl)-3-oxo-2,3-dihydro-pyridazin-4-yl]-1-methyl-propyl}-amide
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| Structure |
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| Formula |
C31H33ClN4O3S2
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| Molecular Weight |
609.217
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC(=O)[C@H]2CNCC[C@@H]2c2ccsc2)c1=O
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| InChI |
InChI=1S/C31H33ClN4O3S2/c1-20(34-30(37)28-18-33-15-13-27(28)22-14-16-40-19-22)3-4-21-17-29(41-26-11-5-23(32)6-12-26)35-36(31(21)38)24-7-9-25(39-2)10-8-24/h5-12,14,16-17,19-20,27-28,33H,3-4,13,15,18H2,1-2H3,(H,34,37)/t20-,27-,28+/m1/s1
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| InChIKey |
PPXSFJPNZQYDDB-NFTQTCPJSA-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