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ID: ALA402196
Max Phase: Preclinical
Molecular Formula: C8H9NO3
Molecular Weight: 167.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(O)c(N)c1O
Standard InChI: InChI=1S/C8H9NO3/c1-4(10)5-2-3-6(11)7(9)8(5)12/h2-3,11-12H,9H2,1H3
Standard InChI Key: KPDYLYIPGFUWIA-UHFFFAOYSA-N
Associated Targets(non-human)
Sucrase-isomaltase 908 Activities
Alpha-galactosidase 39 Activities
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Beta-galactosidase 500 Activities
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Alpha-amylase 3 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: 167.16 | Molecular Weight (Monoisotopic): 167.0582 | AlogP: 0.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: 3.80 | CX LogP: 0.74 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.33 | Np Likeness Score: 0.56 |
References
| 1. Gao H, Kawabata J.. (2008) 2-Aminoresorcinol is a potent alpha-glucosidase inhibitor., 18 (2): [PMID:18039578] [10.1016/j.bmcl.2007.11.032] |
Source
Source(1):