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ID: ALA3211479
Max Phase: Preclinical
Molecular Formula: C14H11Cl2N3O2
Molecular Weight: 324.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccnc1
Standard InChI: InChI=1S/C14H11Cl2N3O2/c15-11-3-4-13(12(16)6-11)21-9-14(20)19-18-8-10-2-1-5-17-7-10/h1-8H,9H2,(H,19,20)/b18-8+
Standard InChI Key: VYTHKVDYIDGEPR-QGMBQPNBSA-N
Associated Targets(non-human)
6-phospho-1-fructokinase 7870 Activities
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: 324.17 | Molecular Weight (Monoisotopic): 323.0228 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 4.38 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -2.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):