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ID: ALA1434615
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O3
Molecular Weight: 432.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O
Standard InChI: InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3
Standard InChI Key: MUHNHVCFKYIXPU-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 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: 432.87 | Molecular Weight (Monoisotopic): 432.0989 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.32 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
| 2. Yuan X,Bu H,Zhou J,Yang CY,Zhang H. (2020) Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application., 63 (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249] |
| 3. Kong J, Long YQ.. (2022) Recent advances in the discovery of protein tyrosine phosphatase SHP2 inhibitors., 13 (3.0): [PMID:35434626] [10.1039/d1md00386k] |
| 4. Tang K, Jia YN, Yu B, Liu HM.. (2020) Medicinal chemistry strategies for the development of protein tyrosine phosphatase SHP2 inhibitors and PROTAC degraders., 204 [PMID:32738411] [10.1016/j.ejmech.2020.112657] |
| 5. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(2):