General Information of the Compound
| Compound ID |
CP0952730
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| Compound Name |
(S)-N'1-(7-Methyl-2-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 |
C25H27N5S
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| Molecular Weight |
429.593
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| Canonical SMILES |
CC1CCc2c(sc3nc(-c4ccncc4)nc(NC[C@@H](N)Cc4ccccc4)c23)C1
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| InChI |
InChI=1S/C25H27N5S/c1-16-7-8-20-21(13-16)31-25-22(20)24(29-23(30-25)18-9-11-27-12-10-18)28-15-19(26)14-17-5-3-2-4-6-17/h2-6,9-12,16,19H,7-8,13-15,26H2,1H3,(H,28,29,30)/t16?,19-/m0/s1
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| InChIKey |
WWXWKZLGLMCOHF-CVMIBEPCSA-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