| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789713
Max Phase: Preclinical
Molecular Formula: C18H19F2N3O5S
Molecular Weight: 427.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCCOc1ccnc(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1
Standard InChI: InChI=1S/C18H19F2N3O5S/c1-26-7-2-8-27-13-5-6-21-12(9-13)11-29(24,25)18-22-15-4-3-14(28-17(19)20)10-16(15)23-18/h3-6,9-10,17H,2,7-8,11H2,1H3,(H,22,23)
Standard InChI Key: RPDSDMRBMZPONK-UHFFFAOYSA-N
Associated Targets(Human)
WDR5 Tchem Histone-lysine N-methyltransferase 2A/WDR5 (99 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: 427.43 | Molecular Weight (Monoisotopic): 427.1013 | AlogP: 2.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 103.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.51 | CX Basic pKa: 3.43 | CX LogP: 2.45 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.59 |
References
| 1. Chen WL,Li DD,Chen X,Wang YZ,Xu JJ,Jiang ZY,You QD,Guo XK. (2020) Proton pump inhibitors selectively suppress MLL rearranged leukemia cells via disrupting MLL1-WDR5 protein-protein interaction., 188 [PMID:31923859] [10.1016/j.ejmech.2019.112027] |
Source
Source(1):