General Information of the Compound
| Compound ID |
CP0445643
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| Compound Name |
(2S,3S)-3-(4-Cyano-phenyl)-piperidine-4-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 |
C34H34ClN5O3S
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| Molecular Weight |
628.198
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC(=O)[C@H]2CCNC[C@@H]2c2ccc(cc2)C#N)c1=O
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| InChI |
InChI=1S/C34H34ClN5O3S/c1-22(38-33(41)30-17-18-37-21-31(30)24-7-4-23(20-36)5-8-24)3-6-25-19-32(44-29-15-9-26(35)10-16-29)39-40(34(25)42)27-11-13-28(43-2)14-12-27/h4-5,7-16,19,22,30-31,37H,3,6,17-18,21H2,1-2H3,(H,38,41)/t22-,30+,31-/m1/s1
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| InChIKey |
MMQSQGIXLQSGLH-QSSDJRQSSA-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