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ID: ALA1315444
Max Phase: Preclinical
Molecular Formula: C12H7Br2Cl2N3O
Molecular Weight: 439.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Br)cc(/C=N/Nc2c(Cl)cncc2Cl)cc1Br
Standard InChI: InChI=1S/C12H7Br2Cl2N3O/c13-7-1-6(2-8(14)12(7)20)3-18-19-11-9(15)4-17-5-10(11)16/h1-5,20H,(H,17,19)/b18-3+
Standard InChI Key: BMWVMHUSJDJACJ-JFQJCAQQSA-N
Associated Targets(Human)
NOX1 Tchem NADPH oxidase 1 (291 Activities)
NOX3 Tbio NADPH oxidase 3 (6 Activities)
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CYBB Tchem Cytochrome b-245 heavy chain (193 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: 439.92 | Molecular Weight (Monoisotopic): 436.8333 | AlogP: 5.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.51 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.42 | CX Basic pKa: 4.06 | CX LogP: 5.02 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):