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ID: ALA3212812
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1/C=N/NC(=O)Cc1cccn1C
Standard InChI: InChI=1S/C13H15N3OS/c1-10-5-7-18-12(10)9-14-15-13(17)8-11-4-3-6-16(11)2/h3-7,9H,8H2,1-2H3,(H,15,17)/b14-9+
Standard InChI Key: UNHWOROYQCSSHY-NTEUORMPSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 1.16 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -2.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):