General Information of the Compound
| Compound ID |
CP0558035
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| Compound Name |
(2S,4R)-1-[(2S)-2-[[16-[3-amino-4-[3-[(3-propan-2-ylphenyl)carbamoylamino]phenyl]indazol-1-yl]-16-oxohexadecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C61H79N9O6S
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| Molecular Weight |
1066.427
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| Canonical SMILES |
CC(C)c1cccc(NC(=O)Nc2cccc(c2)-c2cccc3n(nc(N)c23)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1
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| InChI |
InChI=1S/C61H79N9O6S/c1-40(2)44-22-19-24-46(34-44)65-60(76)66-47-25-20-23-45(35-47)49-26-21-27-50-54(49)57(62)68-70(50)53(73)29-18-16-14-12-10-8-7-9-11-13-15-17-28-52(72)67-56(61(4,5)6)59(75)69-38-48(71)36-51(69)58(74)63-37-42-30-32-43(33-31-42)55-41(3)64-39-77-55/h19-27,30-35,39-40,48,51,56,71H,7-18,28-29,36-38H2,1-6H3,(H2,62,68)(H,63,74)(H,67,72)(H2,65,66,76)/t48-,51+,56-/m1/s1
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| InChIKey |
OBCUABBSQSEGRO-XVODFSIUSA-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