| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154048
Max Phase: Preclinical
Molecular Formula: C14H15FO5
Molecular Weight: 282.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C[C@@H](OCc2ccc(F)cc2)[C@H](O)C1
Standard InChI: InChI=1S/C14H15FO5/c15-10-3-1-9(2-4-10)8-20-12-5-6-14(19,13(17)18)7-11(12)16/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
Standard InChI Key: PXSKKBZAYJWXBJ-BZPMIXESSA-N
Associated Targets(non-human)
aroQ 3-dehydroquinate dehydratase (29 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: 282.27 | Molecular Weight (Monoisotopic): 282.0904 | AlogP: 0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: -2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: 0.61 |
References
| 1. González-Bello C, Lence E, Toscano MD, Castedo L, Coggins JR, Abell C.. (2003) Parallel solid-phase synthesis and evaluation of inhibitors of Streptomyces coelicolor type II dehydroquinase., 46 (26): [PMID:14667226] [10.1021/jm030987q] |
Source
Source(1):