| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4640870
Max Phase: Preclinical
Molecular Formula: C19H18N6O2S3
Molecular Weight: 458.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ncnc2sccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
Standard InChI: InChI=1S/C19H18N6O2S3/c26-15-9-13(22-19-25(15)6-8-29-19)10-23-2-4-24(5-3-23)16(27)11-30-18-14-1-7-28-17(14)20-12-21-18/h1,6-9,12H,2-5,10-11H2
Standard InChI Key: HBTGBSDLKRXUMQ-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 1 978 Activities
DNA (cytosine-5)-methyltransferase 3B 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 458.59 | Molecular Weight (Monoisotopic): 458.0653 | AlogP: 2.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.70 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.38 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -2.91 |
References
| 1. Newton AS, Faver JC, Micevic G, Muthusamy V, Kudalkar SN, Bertoletti N, Anderson KS, Bosenberg MW, Jorgensen WL.. (2020) Structure-Guided Identification of DNMT3B Inhibitors., 11 (5): [PMID:32435413] [10.1021/acsmedchemlett.0c00011] |
Source
Source(1):