| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276452
Max Phase: Preclinical
Molecular Formula: C21H19N3O4
Molecular Weight: 377.40
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccccc1)C1CCCN1C(=O)c1nc2ccccc2nc1O
Standard InChI: InChI=1S/C21H19N3O4/c25-19-18(22-15-9-4-5-10-16(15)23-19)20(26)24-12-6-11-17(24)21(27)28-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,23,25)
Standard InChI Key: NKHYHJFKXAMKKX-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: 377.40 | Molecular Weight (Monoisotopic): 377.1376 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.88 |
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):