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ID: ALA268675
Max Phase: Preclinical
Molecular Formula: C15H11NO4
Molecular Weight: 269.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
Standard InChI: InChI=1S/C15H11NO4/c16-14-10(18)7-12-13(15(14)19)9(17)6-11(20-12)8-4-2-1-3-5-8/h1-7,18-19H,16H2
Standard InChI Key: OBLILGZHQIPPOD-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-galactosidase 39 Activities
Sucrase-isomaltase 908 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: 269.26 | Molecular Weight (Monoisotopic): 269.0688 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: 4.20 | CX LogP: 2.18 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: 0.96 |
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):