| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645141
Max Phase: Preclinical
Molecular Formula: C22H20N8O2S
Molecular Weight: 460.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
Standard InChI: InChI=1S/C22H20N8O2S/c1-30(10-15-26-14-7-8-33-18(14)22(32)27-15)16(31)6-5-12-3-2-4-13(9-12)20-28-17-19(23)24-11-25-21(17)29-20/h2-4,7-9,11H,5-6,10H2,1H3,(H,26,27,32)(H3,23,24,25,28,29)
Standard InChI Key: KFCAZHLXPKTXBJ-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: 460.52 | Molecular Weight (Monoisotopic): 460.1430 | AlogP: 2.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: 4.07 | CX LogP: 1.60 | CX LogD: 1.59 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.56 |
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):