| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206543
Max Phase: Preclinical
Molecular Formula: C22H24N2O4S
Molecular Weight: 412.51
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)CC1
Standard InChI: InChI=1S/C22H24N2O4S/c1-3-20(25)24-15-13-22(14-16-24,18-7-5-4-6-8-18)21(26)23-29(27,28)19-11-9-17(2)10-12-19/h3-12H,1,13-16H2,2H3,(H,23,26)
Standard InChI Key: PGGCKVYLNBFUII-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.51 | Molecular Weight (Monoisotopic): 412.1457 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.55 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.83 |
References
| 1. Kalmode HP, Podsiadly I, Kabra A, Boulton A, Reddy P, Gao Y, Li C, Bushweller JH.. (2022) Small-Molecule Inhibitors of the MLL1 CXXC Domain, an Epigenetic Reader of DNA Methylation., 13 (8.0): [PMID:35978680] [10.1021/acsmedchemlett.2c00198] |
Source
Source(1):