General Information of the Compound
| Compound ID |
CP0578961
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| Compound Name |
4-(4-chlorophenyl)-2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-thiazole-5-carbonitrile
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| Formula |
C29H23ClF3N7OS2
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| Molecular Weight |
642.132
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| Canonical SMILES |
CCn1cc(\C(=N\Nc2nc(c(s2)C#N)-c2ccc(Cl)cc2)C(F)(F)F)c2cc(ccc12)-c1nc(CN2CC(O)C2)cs1
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| InChI |
InChI=1S/C29H23ClF3N7OS2/c1-2-40-14-22(21-9-17(5-8-23(21)40)27-35-19(15-42-27)11-39-12-20(41)13-39)26(29(31,32)33)37-38-28-36-25(24(10-34)43-28)16-3-6-18(30)7-4-16/h3-9,14-15,20,41H,2,11-13H2,1H3,(H,36,38)/b37-26-
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| InChIKey |
SOZAFAYKUGMLSA-UOZKZNBHSA-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
Protein ID: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 3410 nM
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TI
LI
LO
TS
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| CL000469 | NCI-H2228 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 15000 nM
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TI
LI
LO
TS
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