ID: ALA5275767
Chembl Id: CHEMBL5275767
Max Phase: Preclinical
Molecular Formula: C25H27NO3
Molecular Weight: 389.50
Associated Items:
Canonical SMILES: O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
Standard InChI: InChI=1S/C25H27NO3/c27-25(28)24(19-8-3-1-2-4-9-19)20-12-15-22(16-13-20)29-17-21-14-11-18-7-5-6-10-23(18)26-21/h5-7,10-16,19,24H,1-4,8-9,17H2,(H,27,28)/t24-/m1/s1
Standard InChI Key: CMINOYFQBBLFJK-XMMPIXPASA-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: | 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: 389.50 | Molecular Weight (Monoisotopic): 389.1991 | AlogP: 5.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 3.10 | CX LogP: 5.69 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.51 |
| 1. 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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