| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4863575
Max Phase: Preclinical
Molecular Formula: C28H26FNO5S
Molecular Weight: 507.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2ccccc2C(C)C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C28H26FNO5S/c1-17(2)20-8-4-5-9-21(20)24-16-26(22-10-6-7-11-23(22)28(24)35-3)36(33,34)30-19-12-13-25(29)18(14-19)15-27(31)32/h4-14,16-17,30H,15H2,1-3H3,(H,31,32)
Standard InChI Key: LPXDZTQBVWBVLC-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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Associated Targets(non-human)
3T3-L1 3664 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 |
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Properties
| Molecular Weight: 507.58 | Molecular Weight (Monoisotopic): 507.1516 | AlogP: 6.21 | #Rotatable Bonds: 8 |
| 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: 5.97 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.61 |
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):