| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874838
Max Phase: Preclinical
Molecular Formula: C25H18ClF2NO5S
Molecular Weight: 517.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2cccc(Cl)c2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C25H18ClF2NO5S/c1-34-25-18-6-3-2-5-16(18)22(13-19(25)17-7-4-8-20(26)24(17)28)35(32,33)29-15-9-10-21(27)14(11-15)12-23(30)31/h2-11,13,29H,12H2,1H3,(H,30,31)
Standard InChI Key: YIEUBSNYCODCOT-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: Unknown | 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: 517.94 | Molecular Weight (Monoisotopic): 517.0562 | AlogP: 5.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.61 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 2.00 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.92 |
References
| 1. He YL, Chen MT, Wang T, Zhang MM, Li YX, Wang HY, Ding N.. (2021) Development of FABP4/5 inhibitors with potential therapeutic effect on type 2 Diabetes Mellitus., 224 [PMID:34332399] [10.1016/j.ejmech.2021.113720] |
Source
Source(1):