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ID: ALA3586209
Max Phase: Preclinical
Molecular Formula: C18H16FN5O
Molecular Weight: 337.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncccn3)c2F)cn1
Standard InChI: InChI=1S/C18H16FN5O/c19-16-13(14-9-24-15(20)10-23-14)6-5-12(11-3-1-4-11)17(16)25-18-21-7-2-8-22-18/h2,5-11H,1,3-4H2,(H2,20,24)
Standard InChI Key: GKYUMEDTWYFCGN-UHFFFAOYSA-N
Associated Targets(Human)
Whole blood 398 Activities
5-lipoxygenase activating protein 3184 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: 337.36 | Molecular Weight (Monoisotopic): 337.1339 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.40 |
References
| 1. Pettersen D, Davidsson Ö, Whatling C.. (2015) Recent advances for FLAP inhibitors., 25 (13): [PMID:26004579] [10.1016/j.bmcl.2015.04.090] |
| 2. (2015) Flap modulators, |
| 3. 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] |
Source
Source(2):