General Information of the Compound
| Compound ID |
CP0040604
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| Compound Name |
2-[4-[3-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-3-oxopropyl]phenyl]sulfanyl-2-methylpropanoic acid
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| Structure |
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| Formula |
C47H47N3O6S
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| Molecular Weight |
781.975
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| Canonical SMILES |
Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(O)=O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
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| InChI |
InChI=1S/C47H47N3O6S/c1-32-41(50-45(56-32)36-14-8-5-9-15-36)28-29-55-38-23-18-34(19-24-38)30-37(49-42-17-11-10-16-40(42)44(52)35-12-6-4-7-13-35)31-48-43(51)27-22-33-20-25-39(26-21-33)57-47(2,3)46(53)54/h4-21,23-26,37,49H,22,27-31H2,1-3H3,(H,48,51)(H,53,54)/t37-/m0/s1
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| InChIKey |
MISLFDJRGMVTAN-QNGWXLTQSA-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