ID: ALA3681348
Chembl Id: CHEMBL3681348
PubChem CID: 57329097
Max Phase: Preclinical
Molecular Formula: C27H25N7O
Molecular Weight: 463.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)n1c(-c2ccccc2C(=O)Nc2ccccn2)nc2cc(-c3cnc(N)nc3)ccc21
Standard InChI: InChI=1S/C27H25N7O/c1-27(2,3)34-22-12-11-17(18-15-30-26(28)31-16-18)14-21(22)32-24(34)19-8-4-5-9-20(19)25(35)33-23-10-6-7-13-29-23/h4-16H,1-3H3,(H2,28,30,31)(H,29,33,35)
Standard InChI Key: ILLHEVNYTPWDPF-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: 463.55 | Molecular Weight (Monoisotopic): 463.2121 | AlogP: 5.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.38 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.17 |
| 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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