ID: ALA3688401
Chembl Id: CHEMBL3688401
PubChem CID: 77050680
Max Phase: Preclinical
Molecular Formula: C16H13FN4O2S
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cnc(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cn1
Standard InChI: InChI=1S/C16H13FN4O2S/c17-13-7-10(11-3-1-2-4-15(11)24(19,22)23)5-6-12(13)14-8-21-16(18)9-20-14/h1-9H,(H2,18,21)(H2,19,22,23)
Standard InChI Key: SXONKUBZFICRAY-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: 344.37 | Molecular Weight (Monoisotopic): 344.0743 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.04 | CX Basic pKa: 1.80 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.09 |
| 1. (2015) Flap modulators, |
| 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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