ID: ALA3681324
Chembl Id: CHEMBL3681324
PubChem CID: 57329179
Max Phase: Preclinical
Molecular Formula: C23H23FN6O
Molecular Weight: 418.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)c1ccc(F)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
Standard InChI: InChI=1S/C23H23FN6O/c1-23(2,3)30-19-8-5-13(14-11-27-22(25)28-12-14)9-18(19)29-20(30)17-10-15(24)6-7-16(17)21(31)26-4/h5-12H,1-4H3,(H,26,31)(H2,25,27,28)
Standard InChI Key: MVANLGQSPHWGFY-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: 418.48 | Molecular Weight (Monoisotopic): 418.1917 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.32 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.18 |
| 1. (2014) Benzimidazole inhibitors of leukotriene production, |
| 2. 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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