ID: ALA5279739
Chembl Id: CHEMBL5279739
Max Phase: Preclinical
Molecular Formula: C14H16FN3
Molecular Weight: 245.30
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2cnc(N)cn2)c(F)c1
Standard InChI: InChI=1S/C14H16FN3/c1-14(2,3)9-4-5-10(11(15)6-9)12-7-18-13(16)8-17-12/h4-8H,1-3H3,(H2,16,18)
Standard InChI Key: MFUNDAOPJSBNBX-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: | 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: 245.30 | Molecular Weight (Monoisotopic): 245.1328 | AlogP: 3.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.81 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.94 |
| 1. Gür ZT, Çalışkan B, Banoglu E.. (2018) Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis., 153 [PMID:28784429] [10.1016/j.ejmech.2017.07.019] |
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