| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559457
Max Phase: Preclinical
Molecular Formula: C27H38N4O4
Molecular Weight: 393.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C25H36N4.C2H2O4/c26-19-13-6-4-2-1-3-5-7-14-20-28-23-17-11-12-18-24(23)29(25(28)27)21-22-15-9-8-10-16-22;3-1(4)2(5)6/h8-12,15-18,27H,1-7,13-14,19-21,26H2;(H,3,4)(H,5,6)
Standard InChI Key: PRSCAEYFXMJDEV-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: 393.60 | Molecular Weight (Monoisotopic): 393.3013 | AlogP: 5.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 60.85 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 1.57 | CX LogD: -1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -0.37 |
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):