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ID: ALA1587506
Max Phase: Preclinical
Molecular Formula: C15H16N2OS2
Molecular Weight: 304.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCCCC1
Standard InChI: InChI=1S/C15H16N2OS2/c18-14-13(10-11-6-8-16-9-7-11)20-15(19)17(14)12-4-2-1-3-5-12/h6-10,12H,1-5H2/b13-10-
Standard InChI Key: JUAACAAMVYLDQS-RAXLEYEMSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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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: 304.44 | Molecular Weight (Monoisotopic): 304.0704 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.83 | CX LogP: 3.55 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):