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ID: ALA3209894
Max Phase: Preclinical
Molecular Formula: C13H13N3O3S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1
Standard InChI: InChI=1S/C13H13N3O3S/c1-9(10-4-2-6-19-10)15-16-12(17)8-14-13(18)11-5-3-7-20-11/h2-7H,8H2,1H3,(H,14,18)(H,16,17)/b15-9-
Standard InChI Key: CPJUUCSYIGNSJK-DHDCSXOGSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 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: 291.33 | Molecular Weight (Monoisotopic): 291.0678 | AlogP: 1.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 0.68 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):