| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559468
Max Phase: Preclinical
Molecular Formula: C16H15N3O2
Molecular Weight: 281.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CC(=O)[O-]
Standard InChI: InChI=1S/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)
Standard InChI Key: GIDZNHVCAQXMGZ-UHFFFAOYSA-N
Associated Targets(non-human)
HPr kinase 97 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: 281.32 | Molecular Weight (Monoisotopic): 281.1164 | AlogP: 0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.96 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.30 | CX Basic pKa: | CX LogP: -1.85 | CX LogD: -2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.80 |
References
| 1. Ramström H, Bourotte M, Philippe C, Schmitt M, Haiech J, Bourguignon JJ.. (2004) Heterocyclic bis-cations as starting hits for design of inhibitors of the bifunctional enzyme histidine-containing protein kinase/phosphatase from Bacillus subtilis., 47 (9): [PMID:15084125] [10.1021/jm021043o] |
Source
Source(1):