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ID: ALA1515267
Max Phase: Preclinical
Molecular Formula: C16H15N3OS2
Molecular Weight: 329.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1sc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1C
Standard InChI: InChI=1S/C16H15N3OS2/c1-3-13-10(2)8-14(22-13)15(20)19-16-18-12(9-21-16)11-6-4-5-7-17-11/h4-9H,3H2,1-2H3,(H,18,19,20)
Standard InChI Key: WVTBLNQPOIVDGJ-UHFFFAOYSA-N
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Vacuolar aminopeptidase 1 9 Activities
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HSP40, subfamily A, putative 505 Activities
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Latent membrane protein 1 726 Activities
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HSP90 947 Activities
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Aberrant vpr protein 14595 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: 329.45 | Molecular Weight (Monoisotopic): 329.0657 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 1.15 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):