ID: ALA3681326
Chembl Id: CHEMBL3681326
PubChem CID: 57329253
Max Phase: Preclinical
Molecular Formula: C24H23N7O
Molecular Weight: 425.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)c1ccc(C#N)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
Standard InChI: InChI=1S/C24H23N7O/c1-24(2,3)31-20-8-6-15(16-12-28-23(26)29-13-16)10-19(20)30-21(31)18-9-14(11-25)5-7-17(18)22(32)27-4/h5-10,12-13H,1-4H3,(H,27,32)(H2,26,28,29)
Standard InChI Key: RZAKHCVNJSYQOI-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: 425.50 | Molecular Weight (Monoisotopic): 425.1964 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.35 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.21 |
| 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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