| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233397
Max Phase: Preclinical
Molecular Formula: C9H14O6
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1
Standard InChI: InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1
Standard InChI Key: HVNZLWXJZRWNGG-BHNWBGBOSA-N
Associated Targets(non-human)
aroQ 3-dehydroquinate dehydratase (50 Activities)
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: 218.21 | Molecular Weight (Monoisotopic): 218.0790 | AlogP: -1.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.22 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: -2.35 | CX LogD: -5.70 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.36 | Np Likeness Score: 1.99 |
References
| 1. Blanco B, Sedes A, Peón A, Otero JM, van Raaij MJ, Thompson P, Hawkins AR, González-Bello C.. (2014) Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors., 57 (8): [PMID:24689821] [10.1021/jm500175z] |
Source
Source(1):