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ID: ALA3214256
Max Phase: Preclinical
Molecular Formula: C10H10ClN7O
Molecular Weight: 279.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnn(CC(=O)N/N=C/c2cccc(Cl)c2)n1
Standard InChI: InChI=1S/C10H10ClN7O/c11-8-3-1-2-7(4-8)5-13-14-9(19)6-18-16-10(12)15-17-18/h1-5H,6H2,(H2,12,16)(H,14,19)/b13-5+
Standard InChI Key: IHJLSAGNNFGNHK-WLRTZDKTSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
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: 279.69 | Molecular Weight (Monoisotopic): 279.0635 | AlogP: 0.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 0.80 | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -2.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):