General Information of the Compound
| Compound ID |
CP0967182
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| Compound Name |
(1S,2R,4R)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)-7-quinolyl]oxymethyl]cyclopentanol
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| Structure |
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| Formula |
C28H30N8O2
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| Molecular Weight |
510.602
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| Canonical SMILES |
Cn1ccc(-c2cn([C@@H]3C[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)C3)c3ncnc(N)c23)n1
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| InChI |
InChI=1S/C28H30N8O2/c1-34-10-7-22(33-34)21-14-36(28-26(21)27(29)30-16-31-28)19-11-18(24(37)12-19)15-38-20-5-3-17-4-6-25(32-23(17)13-20)35-8-2-9-35/h3-7,10,13-14,16,18-19,24,37H,2,8-9,11-12,15H2,1H3,(H2,29,30,31)/t18-,19-,24+/m1/s1
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| InChIKey |
MTBRPOOFYAUMGR-IECBHUPTSA-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