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ID: ALA1946986
Max Phase: Preclinical
Molecular Formula: C21H12ClF3O4
Molecular Weight: 420.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C21H12ClF3O4/c22-16-5-2-13(21(23,24)25)10-15(16)18-8-4-14(29-18)3-6-17(26)12-1-7-19-20(9-12)28-11-27-19/h1-10H,11H2/b6-3+
Standard InChI Key: NRLCGJYDEHENOF-ZZXKWVIFSA-N
Associated Targets(non-human)
Probable low molecular weight protein-tyrosine-phosphatase 435 Activities
Phosphotyrosine-protein phosphatase PTPB 308 Activities
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Tyrosine-protein phosphatase yopH 49 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: 420.77 | Molecular Weight (Monoisotopic): 420.0376 | AlogP: 6.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.94 |
References
| 1. Chiaradia LD, Martins PG, Cordeiro MN, Guido RV, Ecco G, Andricopulo AD, Yunes RA, Vernal J, Nunes RJ, Terenzi H.. (2012) Synthesis, biological evaluation, and molecular modeling of chalcone derivatives as potent inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatases (PtpA and PtpB)., 55 (1): [PMID:22136336] [10.1021/jm2012062] |
| 2. Martins PG, Menegatti AC, Chiaradia-Delatorre LD, de Oliveira KN, Guido RV, Andricopulo AD, Vernal J, Yunes RA, Nunes RJ, Terenzi H.. (2013) Synthetic chalcones and sulfonamides as new classes of Yersinia enterocolitica YopH tyrosine phosphatase inhibitors., 64 [PMID:23639652] [10.1016/j.ejmech.2013.04.018] |
Source
Source(1):