| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282448
Max Phase: Preclinical
Molecular Formula: C33H30N2O3
Molecular Weight: 502.61
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OC(CC)C(=O)O)c1
Standard InChI: InChI=1S/C33H30N2O3/c1-3-28-31(23-14-7-5-8-15-23)32(24-16-9-6-10-17-24)34-35(28)29-21-12-11-20-27(29)25-18-13-19-26(22-25)38-30(4-2)33(36)37/h5-22,30H,3-4H2,1-2H3,(H,36,37)
Standard InChI Key: BHVPRGYOUSQIOB-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: 502.61 | Molecular Weight (Monoisotopic): 502.2256 | AlogP: 7.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 1.69 | CX LogP: 8.52 | CX LogD: 5.31 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.52 |
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):