| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334257
Max Phase: Preclinical
Molecular Formula: C28H28N2O3
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C28H28N2O3/c1-20(2)21-14-16-23(17-15-21)30-26(22-9-4-3-5-10-22)19-25(29-30)24-11-6-7-12-27(24)33-18-8-13-28(31)32/h3-7,9-12,14-17,19-20H,8,13,18H2,1-2H3,(H,31,32)
Standard InChI Key: OCTLQLOJFBDCBL-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 Activities
Fatty acid binding protein muscle 214 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: Small molecule | 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: 440.54 | Molecular Weight (Monoisotopic): 440.2100 | AlogP: 6.57 | #Rotatable Bonds: 9 |
| 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: 4.25 | CX Basic pKa: 1.24 | CX LogP: 6.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.87 |
References
| 1. Beniyama Y, Matsuno K, Miyachi H.. (2013) Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands., 23 (6): [PMID:23395658] [10.1016/j.bmcl.2013.01.054] |
Source
Source(1):