General Information of the Compound
| Compound ID |
CP0566317
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| Compound Name |
(2S,4R)-1-[(2S)-2-[[12-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-12-oxododecanoyl]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 |
C55H66FN9O6S
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| Molecular Weight |
1000.255
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| Canonical SMILES |
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)n2nc(N)c3c(cccc23)-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)C(C)(C)C)cc1
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| InChI |
InChI=1S/C55H66FN9O6S/c1-34-19-28-42(56)43(29-34)61-54(71)60-39-26-24-37(25-27-39)41-15-14-16-44-48(41)51(57)63-65(44)47(68)18-13-11-9-7-6-8-10-12-17-46(67)62-50(55(3,4)5)53(70)64-32-40(66)30-45(64)52(69)58-31-36-20-22-38(23-21-36)49-35(2)59-33-72-49/h14-16,19-29,33,40,45,50,66H,6-13,17-18,30-32H2,1-5H3,(H2,57,63)(H,58,69)(H,62,67)(H2,60,61,71)/t40-,45+,50-/m1/s1
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| InChIKey |
YZGNCBAFOZBYKS-SHPBXJAASA-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