| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279837
Max Phase: Preclinical
Molecular Formula: C31H25FN2O3
Molecular Weight: 492.55
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
Standard InChI: InChI=1S/C31H25FN2O3/c1-2-27-30(21-15-17-24(32)18-16-21)31(22-9-4-3-5-10-22)33-34(27)28-14-7-6-13-26(28)23-11-8-12-25(19-23)37-20-29(35)36/h3-19H,2,20H2,1H3,(H,35,36)
Standard InChI Key: UKPFKMRLVJZAER-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 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: 492.55 | Molecular Weight (Monoisotopic): 492.1849 | AlogP: 7.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 1.69 | CX LogP: 7.57 | CX LogD: 4.32 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -0.87 |
References
| 1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A.. (2017) Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review., 138 [PMID:28738306] [10.1016/j.ejmech.2017.07.022] |
Source
Source(1):