ID: ALA3559453
Chembl Id: CHEMBL3559453
PubChem CID: 118753776
Max Phase: Preclinical
Molecular Formula: C20H23N3O2
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCC(=O)[O-]
Standard InChI: InChI=1S/C20H23N3O2/c21-20-22(14-8-2-5-13-19(24)25)17-11-6-7-12-18(17)23(20)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,21H,2,5,8,13-15H2,(H,24,25)
Standard InChI Key: JESTWJCGTUNJTP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 337.42 | Molecular Weight (Monoisotopic): 337.1790 | AlogP: 1.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.96 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: ┄ | CX LogP: -0.43 | CX LogD: -0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.59 |
| 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(1):
