General Information of the Compound
| Compound ID |
CP0035405
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| Compound Name |
7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
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| Structure |
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| Formula |
C25H29N3O2S
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| Molecular Weight |
435.593
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
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| InChI |
InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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| InChIKey |
VDAVMXLEMHVXOG-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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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: PT00969, Monocarboxylate transporter 1
Cell-based Assay
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000752 | PBMC iPSC #1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 0.3802 nM
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