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ID: ALA3314423
Max Phase: Preclinical
Molecular Formula: C15H14F2N2
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C/c2c(F)cccc2F)nc1
Standard InChI: InChI=1S/C15H14F2N2/c1-19(2)12-8-6-11(18-10-12)7-9-13-14(16)4-3-5-15(13)17/h3-10H,1-2H3/b9-7+
Standard InChI Key: AGTVYOCFBOJGSB-VQHVLOKHSA-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: 260.29 | Molecular Weight (Monoisotopic): 260.1125 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.34 |
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):