General Information of the Compound
| Compound ID |
CP0489856
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| Compound Name |
2-[1-[4-[[2-(1-adamantyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
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| Structure |
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| Formula |
C30H30N2O4
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| Molecular Weight |
482.58
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| Canonical SMILES |
OC(=O)Cc1cnc(C(=O)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)c2ccccc12
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| InChI |
InChI=1S/C30H30N2O4/c33-26(16-30-13-18-9-19(14-30)11-20(10-18)15-30)32-23-7-5-21(6-8-23)29(36)28-25-4-2-1-3-24(25)22(17-31-28)12-27(34)35/h1-8,17-20H,9-16H2,(H,32,33)(H,34,35)
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| InChIKey |
CJSTWECPNQBOGD-UHFFFAOYSA-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