| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2315522
Max Phase: Preclinical
Molecular Formula: C9H12N2O3S3
Molecular Weight: 292.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C23CCCN2C(=O)C1(CO)SSS3
Standard InChI: InChI=1S/C9H12N2O3S3/c1-10-6(13)8-3-2-4-11(8)7(14)9(10,5-12)16-17-15-8/h12H,2-5H2,1H3
Standard InChI Key: WOHIVNUWTATVAI-UHFFFAOYSA-N
Associated Targets(Human)
Thioredoxin reductase 269 Activities
HL-60 67320 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 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: 292.41 | Molecular Weight (Monoisotopic): 292.0010 | AlogP: 0.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.90 | CX LogD: 0.90 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 2.08 |
References
| 1. Fujishiro S, Dodo K, Iwasa E, Teng Y, Sohtome Y, Hamashima Y, Ito A, Yoshida M, Sodeoka M.. (2013) Epidithiodiketopiperazine as a pharmacophore for protein lysine methyltransferase G9a inhibitors: reducing cytotoxicity by structural simplification., 23 (3): [PMID:23266120] [10.1016/j.bmcl.2012.11.087] |
Source
Source(1):