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ID: ALA3347566
Max Phase: Preclinical
Molecular Formula: C31H31Cl2NO2
Molecular Weight: 520.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C31H31Cl2NO2/c1-18(2)12-25-30-29-21(20-9-10-23(32)24(33)14-20)6-5-7-22(29)26(15-31(30,3)4)34(25)16-19-8-11-27-28(13-19)36-17-35-27/h5-11,13-14,25-26,30H,1,12,15-17H2,2-4H3/t25-,26-,30-/m0/s1
Standard InChI Key: IJCLLFSQOMIXGM-JCGRVDTESA-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: 520.50 | Molecular Weight (Monoisotopic): 519.1732 | AlogP: 8.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 8.46 | CX LogD: 6.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: 0.06 |
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):