General Information of the Compound
| Compound ID |
CP0379265
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| Compound Name |
CHEMBL3401662
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| Formula |
C28H32N4O2
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| Molecular Weight |
456.59
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| Canonical SMILES |
O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cccc(n1)C1CCN(CC1)c1ccc(cc1)C#N)C(C3)C2
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| InChI |
InChI=1S/C28H32N4O2/c29-17-18-4-6-23(7-5-18)32-10-8-20(9-11-32)24-2-1-3-25(30-24)27(33)31-26-21-12-19-13-22(26)16-28(34,14-19)15-21/h1-7,19-22,26,34H,8-16H2,(H,31,33)/t19?,21?,22?,26-,28-
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| InChIKey |
OVICLMFLCFHCCV-BXBDZFQNSA-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