| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233400
Max Phase: Preclinical
Molecular Formula: C15H17ClO5
Molecular Weight: 312.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C([C@H](Cl)Cc2ccccc2)[C@@H](O)[C@H](O)C1
Standard InChI: InChI=1S/C15H17ClO5/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,17-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
Standard InChI Key: QMQNCCFRKZZYHM-BHPKHCPMSA-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: 312.75 | Molecular Weight (Monoisotopic): 312.0765 | AlogP: 0.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.99 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: -2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 1.01 |
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):