| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3586210
Max Phase: Preclinical
Molecular Formula: C24H27N5O3
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CNC(=O)c1ccc(C2(c3ccc(-c4cnc(N)cn4)cc3)CCCO2)cn1
Standard InChI: InChI=1S/C24H27N5O3/c1-23(2,31)15-29-22(30)19-9-8-18(12-26-19)24(10-3-11-32-24)17-6-4-16(5-7-17)20-13-28-21(25)14-27-20/h4-9,12-14,31H,3,10-11,15H2,1-2H3,(H2,25,28)(H,29,30)
Standard InChI Key: SJGLLGFHNAVMQI-UHFFFAOYSA-N
Associated Targets(Human)
Whole blood 398 Activities
Molecule Features
| 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 |
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: 433.51 | Molecular Weight (Monoisotopic): 433.2114 | AlogP: 2.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 0.07 |
References
| 1. Pettersen D, Davidsson Ö, Whatling C.. (2015) Recent advances for FLAP inhibitors., 25 (13): [PMID:26004579] [10.1016/j.bmcl.2015.04.090] |
Source
Source(1):