| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314421
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N
Molecular Weight: 292.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C/c2c(Cl)cccc2Cl)cc1
Standard InChI: InChI=1S/C16H15Cl2N/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+
Standard InChI Key: QKJXAKYONKKNHQ-DHZHZOJOSA-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: 292.21 | Molecular Weight (Monoisotopic): 291.0582 | AlogP: 5.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -0.75 |
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):