General Information of the Compound
| Compound ID |
CP0874228
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| Compound Name |
(S)-N'1-[2-(3-Methoxy-pyridin-4-yl)-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl]-3-phenyl-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 |
COc1cnccc1-c1nc(NC[C@@H](N)Cc2ccccc2)c2c3c(sc2n1)CCCC3
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| InChI |
InChI=1S/C25H27N5OS/c1-31-20-15-27-12-11-18(20)23-29-24(28-14-17(26)13-16-7-3-2-4-8-16)22-19-9-5-6-10-21(19)32-25(22)30-23/h2-4,7-8,11-12,15,17H,5-6,9-10,13-14,26H2,1H3,(H,28,29,30)/t17-/m0/s1
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| InChIKey |
SWOYVYPLGGFFAG-KRWDZBQOSA-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