| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA10184
Max Phase: Preclinical
Molecular Formula: C16H17N3O2S
Molecular Weight: 315.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
Standard InChI: InChI=1S/C16H17N3O2S/c1-10-8-17-14(11(2)15(10)21-3)9-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)
Standard InChI Key: JDVPIZHFGBVEBT-UHFFFAOYSA-N
Associated Targets(Human)
WDR5 Tchem Histone-lysine N-methyltransferase 2A/WDR5 (99 Activities)
Associated Targets(non-human)
Oryctolagus cuniculus (11301 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATP4B Potassium-transporting ATPase (475 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 315.40 | Molecular Weight (Monoisotopic): 315.1041 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 4.77 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.71 |
References
| 1. Sih JC, Im WB, Robert A, Graber DR, Blakeman DP.. (1991) Studies on (H(+)-K+)-ATPase inhibitors of gastric acid secretion. Prodrugs of 2-[(2-pyridinylmethyl)sulfinyl]benzimidazole proton-pump inhibitors., 34 (3): [PMID:1848293] [10.1021/jm00107a026] |
| 2. 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] |
| 3. (2021) CXCL10 Inhibitors, |
Source
Source(2):