General Information of the Compound
| Compound ID |
CP0499638
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| Compound Name |
2-pyrrolidin-1-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
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| Structure |
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| Formula |
C32H38N2O4
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| Molecular Weight |
514.666
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| Canonical SMILES |
O=C(Nc1cccc(c1)C(=O)OCCN1CCCC1)\C=C\Oc1ccc(cc1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C32H38N2O4/c35-30(33-28-5-3-4-26(19-28)31(36)38-15-13-34-11-1-2-12-34)10-14-37-29-8-6-27(7-9-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h3-10,14,19,23-25H,1-2,11-13,15-18,20-22H2,(H,33,35)/b14-10+
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| InChIKey |
WSDGIHRCGHPEKH-GXDHUFHOSA-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