General Information of the Compound
| Compound ID |
CP0427456
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| Compound Name |
CHEMBL4173494
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| Formula |
C28H33N5O4
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| Molecular Weight |
503.603
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| Canonical SMILES |
CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCOCC3)nc2)n(C)c1=O
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| InChI |
InChI=1S/C28H33N5O4/c1-31-25-18-29-24-6-4-19(14-23(24)27(25)33(28(31)34)21-15-22(16-21)35-2)20-5-7-26(30-17-20)37-11-3-8-32-9-12-36-13-10-32/h4-7,14,17-18,21-22H,3,8-13,15-16H2,1-2H3/t21-,22+
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| InChIKey |
VPDXJJPDPZRHON-SZPZYZBQSA-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
Protein ID: PT01902, Serine-protein kinase ATM
Protein ID: PT01934, Serine/threonine-protein kinase ATR