| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA345567
Max Phase: Preclinical
Molecular Formula: C14H15NO7
Molecular Weight: 309.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(O)C=C[C@@H](OCc2ccccc2[N+](=O)[O-])[C@H](O)C1
Standard InChI: InChI=1S/C14H15NO7/c16-11-7-14(19,13(17)18)6-5-12(11)22-8-9-3-1-2-4-10(9)15(20)21/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1
Standard InChI Key: KKNDQIGUXIEMRA-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: 309.27 | Molecular Weight (Monoisotopic): 309.0849 | AlogP: 0.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.13 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: 0.30 |
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):