| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278217
Max Phase: Preclinical
Molecular Formula: C28H37N5O
Molecular Weight: 459.64
Associated Items:
Representations
Canonical SMILES: CCCCCC1CCc2nc(C3(COC)CCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2C1
Standard InChI: InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)
Standard InChI Key: OGYHUAQNUJEKHA-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 Activities
Fatty acid binding protein epidermal 323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 459.64 | Molecular Weight (Monoisotopic): 459.2998 | AlogP: 6.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 5.16 | CX LogP: 5.56 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.04 |
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):