| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282369
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O3
Molecular Weight: 383.83
Associated Items:
Representations
Canonical SMILES: O=C(c1nc2ccccc2nc1O)N1CCCC1C(O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C20H18ClN3O3/c21-13-6-3-5-12(11-13)18(25)16-9-4-10-24(16)20(27)17-19(26)23-15-8-2-1-7-14(15)22-17/h1-3,5-8,11,16,18,25H,4,9-10H2,(H,23,26)
Standard InChI Key: FORQANAYPSMAGB-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: 383.83 | Molecular Weight (Monoisotopic): 383.1037 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.68 |
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):