| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559456
Max Phase: Preclinical
Molecular Formula: C22H26N4O5
Molecular Weight: 337.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C20H24N4O.C2H2O4/c21-19(25)13-5-2-8-14-23-17-11-6-7-12-18(17)24(20(23)22)15-16-9-3-1-4-10-16;3-1(4)2(5)6/h1,3-4,6-7,9-12,22H,2,5,8,13-15H2,(H2,21,25);(H,3,4)(H,5,6)
Standard InChI Key: SNQRPHZCDRFOMC-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: 337.45 | Molecular Weight (Monoisotopic): 337.2023 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.24 | CX LogD: -1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.62 |
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):