General Information of the Compound
| Compound ID |
CP0967906
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| Compound Name |
(S)-3-Phenyl-N'1-[7-(1H-pyrazol-3-ylethynyl)-2-pyridin-4-yl-thieno[3,2-d]pyrimidin-4-yl]-propane-1,2-diamine
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| Structure |
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| Formula |
C25H21N7S
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| Molecular Weight |
451.559
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| Canonical SMILES |
N[C@H](CNc1nc(-c2ccncc2)nc2c(C#Cc3cc[nH]n3)csc12)Cc1ccccc1
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| InChI |
InChI=1S/C25H21N7S/c26-20(14-17-4-2-1-3-5-17)15-28-25-23-22(30-24(31-25)18-8-11-27-12-9-18)19(16-33-23)6-7-21-10-13-29-32-21/h1-5,8-13,16,20H,14-15,26H2,(H,29,32)(H,28,30,31)/t20-/m0/s1
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| InChIKey |
AYBOOWSFTDNVQA-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