| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649221
Max Phase: Preclinical
Molecular Formula: C26H20FN5O5
Molecular Weight: 501.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(n1)N(CC(=O)Nc1ccc3c(c1)OCO3)CC(c1nc(-c3cccc(F)c3)no1)C2=O
Standard InChI: InChI=1S/C26H20FN5O5/c1-14-5-7-18-23(34)19(26-30-24(31-37-26)15-3-2-4-16(27)9-15)11-32(25(18)28-14)12-22(33)29-17-6-8-20-21(10-17)36-13-35-20/h2-10,19H,11-13H2,1H3,(H,29,33)
Standard InChI Key: LKZMZMBQKWDWEX-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 1 978 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: 501.47 | Molecular Weight (Monoisotopic): 501.1448 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 4.67 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -1.58 |
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):