General Information of the Compound
| Compound ID |
CP0576964
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| Compound Name |
N-[5-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
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| Structure |
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| Formula |
C54H64F3N9O9S
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| Molecular Weight |
1072.221
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C
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| InChI |
InChI=1S/C54H64F3N9O9S/c1-33-47(76-32-61-33)36-8-6-34(7-9-36)29-60-51(72)44-27-39(67)31-66(44)52(73)48(53(2,3)4)63-45(68)16-22-74-24-25-75-23-17-58-49(70)37-12-10-35(11-13-37)38-14-15-43(65-20-18-64(5)19-21-65)42(26-38)62-50(71)40-30-59-46(69)28-41(40)54(55,56)57/h6-15,26,28,30,32,39,44,48,67H,16-25,27,29,31H2,1-5H3,(H,58,70)(H,59,69)(H,60,72)(H,62,71)(H,63,68)/t39-,44+,48-/m1/s1
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| InChIKey |
CTQDFWAQIJZIMB-UOHLUGTHSA-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