| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA92967
Max Phase: Preclinical
Molecular Formula: C9H11NO5
Molecular Weight: 213.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@@H]2O[C@H]3C(C=O)=NO[C@H]3[C@@H]2O1
Standard InChI: InChI=1S/C9H11NO5/c1-9(2)13-7-6-5(12-8(7)14-9)4(3-11)10-15-6/h3,5-8H,1-2H3/t5-,6+,7-,8-/m0/s1
Standard InChI Key: FWJHVLRRZPAEMD-YWIQKCBGSA-N
Associated Targets(Human)
Beta-galactosidase 339 Activities
Associated Targets(non-human)
Beta-galactosidase 64 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 213.19 | Molecular Weight (Monoisotopic): 213.0637 | AlogP: -0.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 0.99 |
References
| 1. Schaller C, Demange R, Picasso S, Vogel P.. (1999) Specific, uncompetitive inhibition of beta-galactosidases by a 5,6-isopropylidenedioxyfuro[2,3-d]isoxazole-3-methanol derivative., 9 (2): [PMID:10021944] [10.1016/s0960-894x(98)00722-7] |
Source
Source(1):