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ID: ALA1550840
Max Phase: Preclinical
Molecular Formula: C15H11N3OS2
Molecular Weight: 313.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
Standard InChI: InChI=1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3
Standard InChI Key: IKKGAMCUKQOJMU-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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HepG2 (196354 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 313.41 | Molecular Weight (Monoisotopic): 313.0344 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -2.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):