| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4874533
Max Phase: Preclinical
Molecular Formula: C26H22FNO5S
Molecular Weight: 479.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2ccccc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C26H22FNO5S/c1-16-7-3-4-8-19(16)22-15-24(20-9-5-6-10-21(20)26(22)33-2)34(31,32)28-18-11-12-23(27)17(13-18)14-25(29)30/h3-13,15,28H,14H2,1-2H3,(H,29,30)
Standard InChI Key: FUFVSPSKAPGPPV-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 479.53 | Molecular Weight (Monoisotopic): 479.1203 | AlogP: 5.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 1.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.77 |
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):