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ID: ALA3191455
Max Phase: Preclinical
Molecular Formula: C14H13N3OS
Molecular Weight: 271.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2
Standard InChI: InChI=1S/C14H13N3OS/c15-8-12-11-5-1-2-6-13(11)19-14(12)17-7-3-4-10(17)9-16-18/h3-4,7,9,18H,1-2,5-6H2/b16-9+
Standard InChI Key: XAHBNRJWZMMMSW-CXUHLZMHSA-N
Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 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: 271.35 | Molecular Weight (Monoisotopic): 271.0779 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.22 | CX Basic pKa: 2.11 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):