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ID: ALA1704751
Max Phase: Preclinical
Molecular Formula: C14H17N3O3S2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
Standard InChI: InChI=1S/C14H17N3O3S2/c18-13(17-8-4-1-5-9-17)10-21-14-15-11-6-2-3-7-12(11)22(19,20)16-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)
Standard InChI Key: NGEYETKFCCTXTJ-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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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: 339.44 | Molecular Weight (Monoisotopic): 339.0711 | AlogP: 1.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):