| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3314433
Max Phase: Preclinical
Molecular Formula: C14H13F2N3
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncc(/C=C/c2c(F)cccc2F)cn1
Standard InChI: InChI=1S/C14H13F2N3/c1-19(2)14-17-8-10(9-18-14)6-7-11-12(15)4-3-5-13(11)16/h3-9H,1-2H3/b7-6+
Standard InChI Key: LTYILNNURKPDBG-VOTSOKGWSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
HERG 29587 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 261.28 | Molecular Weight (Monoisotopic): 261.1078 | AlogP: 2.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.99 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.07 |
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):