| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559470
Max Phase: Preclinical
Molecular Formula: C21H24BrN3O4
Molecular Weight: 373.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCBr.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C19H22BrN3.C2H2O4/c20-13-7-2-8-14-22-17-11-5-6-12-18(17)23(19(22)21)15-16-9-3-1-4-10-16;3-1(4)2(5)6/h1,3-6,9-12,21H,2,7-8,13-15H2;(H,3,4)(H,5,6)
Standard InChI Key: XPITXHYMQVODRF-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: 373.32 | Molecular Weight (Monoisotopic): 372.1070 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.83 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.61 |
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):