| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278870
Max Phase: Preclinical
Molecular Formula: C29H32N4O2
Molecular Weight: 468.60
Associated Items:
Representations
Canonical SMILES: COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1
Standard InChI: InChI=1S/C29H32N4O2/c1-19(2)29(5,23-10-7-20(8-11-23)22-15-24(35-6)18-30-16-22)27-13-9-21(17-31-27)25-12-14-26(33-32-25)28(3,4)34/h7-19,34H,1-6H3
Standard InChI Key: UWHPXXQTCNXVAA-UHFFFAOYSA-N
Associated Targets(Human)
5-lipoxygenase activating protein 3184 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 468.60 | Molecular Weight (Monoisotopic): 468.2525 | AlogP: 5.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 4.48 | CX LogP: 4.98 | CX LogD: 4.97 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.66 |
References
| 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] |
Source
Source(1):