| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861855
Max Phase: Preclinical
Molecular Formula: C26H19F4NO5S
Molecular Weight: 533.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2ccccc2C(F)(F)F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C26H19F4NO5S/c1-36-25-19-8-3-2-7-18(19)23(14-20(25)17-6-4-5-9-21(17)26(28,29)30)37(34,35)31-16-10-11-22(27)15(12-16)13-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)
Standard InChI Key: ASOSXAGNPCAOHM-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: 533.50 | Molecular Weight (Monoisotopic): 533.0920 | AlogP: 6.10 | #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: 3.62 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.84 |
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):