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ID: ALA1575159
Max Phase: Preclinical
Molecular Formula: C15H16ClN3O
Molecular Weight: 289.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H16ClN3O/c1-19(11-9-13-4-2-3-10-17-13)15(20)18-14-7-5-12(16)6-8-14/h2-8,10H,9,11H2,1H3,(H,18,20)
Standard InChI Key: MHIOAEPGOGUZPB-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 289.77 | Molecular Weight (Monoisotopic): 289.0982 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 4.54 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):