| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA255941
Max Phase: Preclinical
Molecular Formula: C12H11NO2
Molecular Weight: 201.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(O)ccn1Cc1ccccc1
Standard InChI: InChI=1S/C12H11NO2/c14-11-6-7-13(12(15)8-11)9-10-4-2-1-3-5-10/h1-8,14H,9H2
Standard InChI Key: BWJTWAQPNGXYEP-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 201.22 | Molecular Weight (Monoisotopic): 201.0790 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.72 |
References
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
Source
Source(1):