| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647111
Max Phase: Preclinical
Molecular Formula: C17H14ClN5O3S
Molecular Weight: 403.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1ccncc1
Standard InChI: InChI=1S/C17H14ClN5O3S/c1-23-15(10-4-6-19-7-5-10)21-22-17(23)27-9-14(24)20-11-2-3-13(18)12(8-11)16(25)26/h2-8H,9H2,1H3,(H,20,24)(H,25,26)
Standard InChI Key: AOLFDXIDGVQXLJ-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 3B 150 Activities
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: 403.85 | Molecular Weight (Monoisotopic): 403.0506 | AlogP: 2.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.00 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.86 | CX Basic pKa: 3.87 | CX LogP: 1.21 | CX LogD: -1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -2.56 |
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):