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ID: ALA1514981
Max Phase: Preclinical
Molecular Formula: C19H15F2NO2
Molecular Weight: 327.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)c1ccc(-c2cc(F)ccc2F)o1
Standard InChI: InChI=1S/C19H15F2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)
Standard InChI Key: QSVJKTIWOLSLAA-UHFFFAOYSA-N
Associated Targets(Human)
S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
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S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
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S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)
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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
vpr Aberrant vpr protein (14595 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: 327.33 | Molecular Weight (Monoisotopic): 327.1071 | AlogP: 5.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
| 2. Guerrero M, Urbano M, Velaparthi S, Zhao J, Schaeffer MT, Brown S, Rosen H, Roberts E.. (2011) Discovery, design and synthesis of the first reported potent and selective sphingosine-1-phosphate 4 (S1P4) receptor antagonists., 21 (12): [PMID:21570287] [10.1016/j.bmcl.2011.04.097] |
| 3. PubChem BioAssay data set, |
Source
Source(2):