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ID: ALA3347542
Max Phase: Preclinical
Molecular Formula: C25H28BrNO2
Molecular Weight: 454.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C25H28BrNO2/c1-15(2)10-19-24-23-17(6-5-7-18(23)26)20(12-25(24,3)4)27(19)13-16-8-9-21-22(11-16)29-14-28-21/h5-9,11,19-20,24H,1,10,12-14H2,2-4H3/t19-,20-,24-/m0/s1
Standard InChI Key: HGDCMADSQGQRPQ-SKPFHBQLSA-N
Associated Targets(Human)
NOX5 Tchem NADPH oxidase 5 (54 Activities)
NOX4 Tchem NADPH oxidase 4 (333 Activities)
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NOX1 Tchem NADPH oxidase 1 (291 Activities)
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CYBB Tchem Cytochrome b-245 heavy chain (193 Activities)
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Associated Targets(non-human)
XDH Xanthine dehydrogenase (2296 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.41 | Molecular Weight (Monoisotopic): 453.1303 | AlogP: 6.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 6.38 | CX LogD: 5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 0.24 |
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):