| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157381
Max Phase: Preclinical
Molecular Formula: C14H16O5
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C[C@@H](OCc2ccccc2)[C@H](O)C1
Standard InChI: InChI=1S/C14H16O5/c15-11-8-14(18,13(16)17)7-6-12(11)19-9-10-4-2-1-3-5-10/h1-7,11-12,15,18H,8-9H2,(H,16,17)/t11-,12-,14+/m1/s1
Standard InChI Key: FBLHTCZDBAXIRZ-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: 264.28 | Molecular Weight (Monoisotopic): 264.0998 | AlogP: 0.71 | #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: 3.56 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: -2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: 1.04 |
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):