| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4877427
Max Phase: Preclinical
Molecular Formula: C25H20FNO6S
Molecular Weight: 481.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2ccccc2O)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C25H20FNO6S/c1-33-25-19-8-3-2-7-18(19)23(14-20(25)17-6-4-5-9-22(17)28)34(31,32)27-16-10-11-21(26)15(12-16)13-24(29)30/h2-12,14,27-28H,13H2,1H3,(H,29,30)
Standard InChI Key: UKSMBTCUMUQXHS-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: 481.50 | Molecular Weight (Monoisotopic): 481.0995 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.50 |
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):