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ID: ALA3211787
Max Phase: Preclinical
Molecular Formula: C11H14N4
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC1=NCCN1)c1ccccc1
Standard InChI: InChI=1S/C11H14N4/c1-9(10-5-3-2-4-6-10)14-15-11-12-7-8-13-11/h2-6H,7-8H2,1H3,(H2,12,13,15)/b14-9+
Standard InChI Key: PDXXTZJRUYDIFK-NTEUORMPSA-N
Associated Targets(Human)
High-affinity choline transporter 1462 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 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: 202.26 | Molecular Weight (Monoisotopic): 202.1218 | AlogP: 0.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: 1.14 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):