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ID: ALA4207543
Max Phase: Preclinical
Molecular Formula: C22H13Cl2NO3
Molecular Weight: 410.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)cc(Cl)c2)c1
Standard InChI: InChI=1S/C22H13Cl2NO3/c23-17-10-16(11-18(24)12-17)14-7-4-8-15(9-14)19-20(22(26)27)25-28-21(19)13-5-2-1-3-6-13/h1-12H,(H,26,27)
Standard InChI Key: KFVNPLSZKCTJMO-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
Dual specificity protein phosphatase 3 1161 Activities
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Associated Targets(non-human)
Phosphotyrosine-protein phosphatase PTPB 308 Activities
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Phosphotyrosine protein phosphatase 409 Activities
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Cavia porcellus 23802 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
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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: 410.26 | Molecular Weight (Monoisotopic): 409.0272 | AlogP: 6.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 6.45 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.64 |
References
| 1. Vickers CF, Silva APG, Chakraborty A, Fernandez P, Kurepina N, Saville C, Naranjo Y, Pons M, Schnettger LS, Gutierrez MG, Park S, Kreiswith BN, Perlin DS, Thomas EJ, Cavet JS, Tabernero L.. (2018) Structure-Based Design of MptpB Inhibitors That Reduce Multidrug-Resistant Mycobacterium tuberculosis Survival and Infection Burden in Vivo., 61 (18): [PMID:30153005] [10.1021/acs.jmedchem.8b00832] |
Source
Source(1):