General Information of the Compound
| Compound ID |
CP0575279
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| Compound Name |
(S)-9-methyl-6-(3-(3- (methylamino)-1- (thiophen-2- yl)propoxy)phenyl)-2- (methylthio)-6,7,8,9- tetrahydro-5H- pyrimido[4,5- e][1,4]diazepin-5-one
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| Structure |
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| Formula |
C23H27N5O2S2
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| Molecular Weight |
469.636
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| Canonical SMILES |
CNCC[C@H](Oc1cccc(c1)N1CCN(C)c2nc(SC)ncc2C1=O)c1cccs1
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| InChI |
InChI=1S/C23H27N5O2S2/c1-24-10-9-19(20-8-5-13-32-20)30-17-7-4-6-16(14-17)28-12-11-27(2)21-18(22(28)29)15-25-23(26-21)31-3/h4-8,13-15,19,24H,9-12H2,1-3H3/t19-/m0/s1
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| InChIKey |
LRBRSWLNUGPGBK-IBGZPJMESA-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