General Information of the Compound
| Compound ID |
CP0954720
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| Compound Name |
(S)-N'1-[7-(3-Amino-3-methyl-but-1-ynyl)-2-pyridin-4-yl-thieno[3,2-d]pyrimidin-4-yl]-3-phenyl-propane-1,2-diamine
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| Structure |
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| Formula |
C25H26N6S
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| Molecular Weight |
442.592
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| Canonical SMILES |
CC(C)(N)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
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| InChI |
InChI=1S/C25H26N6S/c1-25(2,27)11-8-19-16-32-22-21(19)30-23(18-9-12-28-13-10-18)31-24(22)29-15-20(26)14-17-6-4-3-5-7-17/h3-7,9-10,12-13,16,20H,14-15,26-27H2,1-2H3,(H,29,30,31)/t20-/m0/s1
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| InChIKey |
YISUFCSTPZITIR-FQEVSTJZSA-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