ID: ALA4170719
Chembl Id: CHEMBL4170719
PubChem CID: 145951985
Max Phase: Preclinical
Molecular Formula: C19H14F2N2O3
Molecular Weight: 356.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
Standard InChI: InChI=1S/C19H14F2N2O3/c1-23(19(26)11-8-9-13(20)16(25)10-11)17-7-3-5-14(22-17)12-4-2-6-15(24)18(12)21/h2-10,24-25H,1H3
Standard InChI Key: GDEYTTJQURRCKU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.33 | Molecular Weight (Monoisotopic): 356.0972 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.57 | CX Basic pKa: 0.84 | CX LogP: 4.02 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.93 |
| 1. Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S.. (2018) Structure-based design and profiling of novel 17β-HSD14 inhibitors., 155 [PMID:29859505] [10.1016/j.ejmech.2018.05.029] |
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