General Information of the Compound
| Compound ID |
CP0566318
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| Compound Name |
(2S,4R)-1-[(2S)-2-[[16-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)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 |
C59H74FN9O6S
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| Molecular Weight |
1056.363
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| Canonical SMILES |
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)n2nc(N)c3c(cccc23)-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)C(C)(C)C)cc1
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| InChI |
InChI=1S/C59H74FN9O6S/c1-38-23-32-46(60)47(33-38)65-58(75)64-43-30-28-41(29-31-43)45-19-18-20-48-52(45)55(61)67-69(48)51(72)22-17-15-13-11-9-7-6-8-10-12-14-16-21-50(71)66-54(59(3,4)5)57(74)68-36-44(70)34-49(68)56(73)62-35-40-24-26-42(27-25-40)53-39(2)63-37-76-53/h18-20,23-33,37,44,49,54,70H,6-17,21-22,34-36H2,1-5H3,(H2,61,67)(H,62,73)(H,66,71)(H2,64,65,75)/t44-,49+,54-/m1/s1
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| InChIKey |
HAQNOFVRIRROBH-RVQPDCMISA-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