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ID: ALA475848
Max Phase: Preclinical
Molecular Formula: C13H10O3
Molecular Weight: 214.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccccc2)cc1O
Standard InChI: InChI=1S/C13H10O3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)
Standard InChI Key: IDXMMAOAJXZWSS-UHFFFAOYSA-N
Associated Targets(Human)
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
Protein-tyrosine phosphatase 1B 8528 Activities
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2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 214.22 | Molecular Weight (Monoisotopic): 214.0630 | AlogP: 2.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.79 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: 0.07 |
References
| 1. Forghieri M, Laggner C, Paoli P, Langer T, Manao G, Camici G, Bondioli L, Prati F, Costantino L.. (2009) Synthesis, activity and molecular modeling of a new series of chromones as low molecular weight protein tyrosine phosphatase inhibitors., 17 (7): [PMID:19297174] [10.1016/j.bmc.2009.02.060] |
| 2. Hannah J, Ruyle WV, Jones H, Matzuk AR, Kelly KW, Witzel BE, Holtz WJ, Houser RA, Shen TY, Sarett LH.. (1978) Novel analgesic-antiinflammatory salicylates., 21 (11): [PMID:309947] [10.1021/jm00209a001] |
| 3. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA. (2021) Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway., 64 (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762] |
Source
Source(1):