General Information of the Compound
| Compound ID |
CP0014382
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| Compound Name |
(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
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| Structure |
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| Formula |
C23H23N9O2
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| Molecular Weight |
457.498
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| Canonical SMILES |
Cc1ncc(cn1)-c1nc2c(ncnc2n1C)-c1cnc2NC(=O)[C@@](C)(N[C@H]3CCOC3)c2c1
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| InChI |
InChI=1S/C23H23N9O2/c1-12-24-8-14(9-25-12)20-29-18-17(27-11-28-21(18)32(20)3)13-6-16-19(26-7-13)30-22(33)23(16,2)31-15-4-5-34-10-15/h6-9,11,15,31H,4-5,10H2,1-3H3,(H,26,30,33)/t15-,23-/m0/s1
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| InChIKey |
KOJUGTUREQCBQO-WNSKOXEYSA-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