ID: ALA3678309
Chembl Id: CHEMBL3678309
PubChem CID: 86281392
Max Phase: Preclinical
Molecular Formula: C30H26F3N3O4
Molecular Weight: 549.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1)C(=O)O
Standard InChI: InChI=1S/C30H26F3N3O4/c1-29(2,28(37)38)16-27-35-25-15-22(39-18-21-11-10-20-7-3-4-9-24(20)34-21)12-13-26(25)36(27)17-19-6-5-8-23(14-19)40-30(31,32)33/h3-15H,16-18H2,1-2H3,(H,37,38)
Standard InChI Key: IYPFFFMAECCKFQ-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: 549.55 | Molecular Weight (Monoisotopic): 549.1875 | AlogP: 6.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.47 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: 5.34 | CX LogP: 6.06 | CX LogD: 4.37 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.05 |
| 1. (2015) 1,2,5-substituted benzimidazoles as 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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