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CID 9566216
ID: ALA1517979
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N4
Molecular Weight: 309.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=N/Nc2c(Cl)cncc2Cl)cc1
Standard InChI: InChI=1S/C14H14Cl2N4/c1-20(2)11-5-3-10(4-6-11)7-18-19-14-12(15)8-17-9-13(14)16/h3-9H,1-2H3,(H,17,19)/b18-7+
Standard InChI Key: DZXOUGCEFLOURP-CNHKJKLMSA-N
Associated Targets(Human)
NOX1 Tchem NADPH oxidase 1 (291 Activities)
NOX4 Tchem NADPH oxidase 4 (333 Activities)
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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
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Properties
| Molecular Weight: 309.20 | Molecular Weight (Monoisotopic): 308.0596 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 3.90 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):