General Information of the Compound
Compound ID |
CP0862800
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Compound Name |
2-amino-5-[4-(4,6-dioxo-2,3,4,5,6,11-hexahydro-1H-5,11-diaza-benzo[a]trinden-8-yl)-thiazol-2-yl]-pentanoic acid trifluoro-acetic acid salt
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Structure |
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Formula |
C27H23F3N4O6S
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Molecular Weight |
588.564
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Canonical SMILES |
NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)O.O=C(O)C(F)(F)F
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InChI |
InChI=1S/C25H22N4O4S.C2HF3O2/c26-15(25(32)33)5-2-6-18-27-17(10-34-18)11-7-8-16-14(9-11)19-21-20(23(30)29-24(21)31)12-3-1-4-13(12)22(19)28-16;3-2(4,5)1(6)7/h7-10,15,28H,1-6,26H2,(H,32,33)(H,29,30,31);(H,6,7)
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InChIKey |
UHEKYNNGAINDIF-UHFFFAOYSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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