| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559458
Max Phase: Preclinical
Molecular Formula: C19H21N3O5
Molecular Weight: 282.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCO.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C17H19N3O.C2H2O4/c18-17-19(11-6-12-21)15-9-4-5-10-16(15)20(17)13-14-7-2-1-3-8-14;3-1(4)2(5)6/h1-5,7-10,18,21H,6,11-13H2;(H,3,4)(H,5,6)
Standard InChI Key: JIPQUOJWXCLGKS-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: 282.37 | Molecular Weight (Monoisotopic): 282.1601 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.96 | CX LogD: -1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.53 |
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):