| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314434
Max Phase: Preclinical
Molecular Formula: C13H11F2N3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncc(/C=C/c2c(F)cccc2F)cn1
Standard InChI: InChI=1S/C13H11F2N3/c1-16-13-17-7-9(8-18-13)5-6-10-11(14)3-2-4-12(10)15/h2-8H,1H3,(H,16,17,18)/b6-5+
Standard InChI Key: QMURVXSPGBDSBF-AATRIKPKSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
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: 247.25 | Molecular Weight (Monoisotopic): 247.0921 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -0.92 |
References
| 1. Sviripa VM, Zhang W, Balia AG, Tsodikov OV, Nickell JR, Gizard F, Yu T, Lee EY, Dwoskin LP, Liu C, Watt DS.. (2014) 2',6'-Dihalostyrylanilines, pyridines, and pyrimidines for the inhibition of the catalytic subunit of methionine S-adenosyltransferase-2., 57 (14): [PMID:24950374] [10.1021/jm5004864] |
Source
Source(1):