| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792444
Max Phase: Preclinical
Molecular Formula: C14H13N3OS
Molecular Weight: 271.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C14H13N3OS/c1-10-5-4-8-15-13(10)9-19(18)14-16-11-6-2-3-7-12(11)17-14/h2-8H,9H2,1H3,(H,16,17)
Standard InChI Key: MSVPDUIRKKWSDW-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: 271.35 | Molecular Weight (Monoisotopic): 271.0779 | AlogP: 2.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 2.89 | CX LogP: 2.24 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.84 |
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):