| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3347503
Max Phase: Preclinical
Molecular Formula: C24H28FN
Molecular Weight: 349.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
Standard InChI: InChI=1S/C24H28FN/c1-16(2)12-21-23-20-11-6-5-10-19(20)22(14-24(23,3)4)26(21)15-17-8-7-9-18(25)13-17/h5-11,13,21-23H,1,12,14-15H2,2-4H3/t21-,22-,23+/m0/s1
Standard InChI Key: JRZVZOJLFGFLMZ-RJGXRXQPSA-N
Associated Targets(Human)
NOX5 Tchem NADPH oxidase 5 (54 Activities)
NOX4 Tchem NADPH oxidase 4 (333 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NOX1 Tchem NADPH oxidase 1 (291 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYBB Tchem Cytochrome b-245 heavy chain (193 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
XDH Xanthine dehydrogenase (2296 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 349.49 | Molecular Weight (Monoisotopic): 349.2206 | AlogP: 6.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 6.13 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.25 |
References
| 1. Cifuentes-Pagano E, Saha J, Csányi G, Ghouleh IA, Sahoo S, Rodríguez A, Wipf P, Pagano PJ, Skoda EM.. (2013) Bridged tetrahydroisoquinolines as selective NADPH oxidase 2 (Nox2) inhibitors., 4 (7): [PMID:24466406] [10.1039/c3md00061c] |
| 2. (2014) Tetrahydroisoquinolines as selective nadph oxidase 2 inhibitors, |
Source
Source(2):