| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798671
Max Phase: Preclinical
Molecular Formula: C16H16N2O3S
Molecular Weight: 316.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3o2)c1C
Standard InChI: InChI=1S/C16H16N2O3S/c1-10-8-17-13(11(2)15(10)20-3)9-22(19)16-18-12-6-4-5-7-14(12)21-16/h4-8H,9H2,1-3H3
Standard InChI Key: TWEMZHKJAUWJJH-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: 316.38 | Molecular Weight (Monoisotopic): 316.0882 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.66 |
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):