| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741681
Max Phase: Preclinical
Molecular Formula: C19H21F2N3O4S
Molecular Weight: 425.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCCOc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
Standard InChI: InChI=1S/C19H21F2N3O4S/c1-12-16(22-7-6-17(12)27-9-3-8-26-2)11-29(25)19-23-14-5-4-13(28-18(20)21)10-15(14)24-19/h4-7,10,18H,3,8-9,11H2,1-2H3,(H,23,24)
Standard InChI Key: URWBHDSOIAGHOU-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: 425.46 | Molecular Weight (Monoisotopic): 425.1221 | AlogP: 3.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 4.24 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.01 |
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):