General Information of the Compound
| Compound ID |
CP0189276
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| Compound Name |
(S)-2-amino-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 |
C22H26N6O2S
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| Molecular Weight |
438.557
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| Canonical SMILES |
CNCC[C@H](Oc1cccc(c1)N1CCN(C)c2nc(N)ncc2C1=O)c1cccs1
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| InChI |
InChI=1S/C22H26N6O2S/c1-24-9-8-18(19-7-4-12-31-19)30-16-6-3-5-15(13-16)28-11-10-27(2)20-17(21(28)29)14-25-22(23)26-20/h3-7,12-14,18,24H,8-11H2,1-2H3,(H2,23,25,26)/t18-/m0/s1
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| InChIKey |
IWLOXSUFFLVQCV-SFHVURJKSA-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