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ID: ALA3733336
Max Phase: Preclinical
Molecular Formula: C22H26BrNS
Molecular Weight: 416.43
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)N1Cc1ccsc1
Standard InChI: InChI=1S/C22H26BrNS/c1-14(2)10-18-21-20-16(6-5-7-17(20)23)19(11-22(21,3)4)24(18)12-15-8-9-25-13-15/h5-9,13,18-19,21H,1,10-12H2,2-4H3/t18-,19-,21-/m0/s1
Standard InChI Key: NMUFGVINDAIMKX-ZJOUEHCJSA-N
Associated Targets(Human)
CYBB Tchem Cytochrome b-245 heavy chain (193 Activities)
NOX4 Tchem NADPH oxidase 4 (333 Activities)
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NOX1 Tchem NADPH oxidase 1 (291 Activities)
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NOX5 Tchem NADPH oxidase 5 (54 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: 416.43 | Molecular Weight (Monoisotopic): 415.0969 | AlogP: 6.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 6.53 | CX LogD: 5.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.40 |
References
| 1. (2014) Tetrahydroisoquinolines as selective nadph oxidase 2 inhibitors, |
Source
Source(1):