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ID: ALA1408579
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N2S
Molecular Weight: 325.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C15H14Cl2N2S/c16-12-7-4-8-13(17)14(12)19-15(20)18-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19,20)
Standard InChI Key: GGZKBXVGDIISFQ-UHFFFAOYSA-N
Associated Targets(Human)
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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PTPN5 Tchem Tyrosine-protein phosphatase non-receptor type 5 (536 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
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RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TAAR1 Tclin Trace amine-associated receptor 1 (1397 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 325.26 | Molecular Weight (Monoisotopic): 324.0255 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):