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ID: ALA3214567
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O
Molecular Weight: 297.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccccc1Cl
Standard InChI: InChI=1S/C16H12ClN3O/c17-14-7-3-2-6-13(14)16(21)20-18-10-12-9-11-5-1-4-8-15(11)19-12/h1-10,19H,(H,20,21)/b18-10+
Standard InChI Key: LWPCFWIVJAUIHE-VCHYOVAHSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 297.75 | Molecular Weight (Monoisotopic): 297.0669 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 1.10 | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):