General Information of the Compound
| Compound ID |
CP0571509
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| Compound Name |
(R)-2-(ethylamino)-9- methyl-6-(3-(3- (methylamino)-1- (thiophen-2- yl)propoxy)phenyl)- 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 |
C24H30N6O2S
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| Molecular Weight |
466.611
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| Canonical SMILES |
CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3cccs3)c1)C2=O
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| InChI |
InChI=1S/C24H30N6O2S/c1-4-26-24-27-16-19-22(28-24)29(3)12-13-30(23(19)31)17-7-5-8-18(15-17)32-20(10-11-25-2)21-9-6-14-33-21/h5-9,14-16,20,25H,4,10-13H2,1-3H3,(H,26,27,28)/t20-/m1/s1
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| InChIKey |
JRMKRCWDAUYJRA-HXUWFJFHSA-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