General Information of the Compound
| Compound ID |
CP0967620
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| Compound Name |
(S)-3-(3-Methoxy-phenyl)-N'1-(2-pyridin-4-yl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-propane-1,2-diamine
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| Structure |
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| Formula |
C25H27N5OS
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| Molecular Weight |
445.592
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| Canonical SMILES |
COc1cccc(C[C@H](N)CNc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)c1
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| InChI |
InChI=1S/C25H27N5OS/c1-31-19-6-4-5-16(14-19)13-18(26)15-28-24-22-20-7-2-3-8-21(20)32-25(22)30-23(29-24)17-9-11-27-12-10-17/h4-6,9-12,14,18H,2-3,7-8,13,15,26H2,1H3,(H,28,29,30)/t18-/m0/s1
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| InChIKey |
GMSFZHCADVBJDY-SFHVURJKSA-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