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ID: ALA3214018
Max Phase: Preclinical
Molecular Formula: C17H13ClN4O
Molecular Weight: 324.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2cc(/C=N/NC(=O)c3ccncc3)c(Cl)nc12
Standard InChI: InChI=1S/C17H13ClN4O/c1-11-3-2-4-13-9-14(16(18)21-15(11)13)10-20-22-17(23)12-5-7-19-8-6-12/h2-10H,1H3,(H,22,23)/b20-10+
Standard InChI Key: QLSJHDMTGSOQMK-KEBDBYFISA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
DNA polymerase eta 21678 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 324.77 | Molecular Weight (Monoisotopic): 324.0778 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 3.03 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):