| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274115
Max Phase: Preclinical
Molecular Formula: C21H19ClFN5
Molecular Weight: 395.87
Associated Items:
Representations
Canonical SMILES: CCC(CC)c1nc2cc(F)c(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
Standard InChI: InChI=1S/C21H19ClFN5/c1-3-12(4-2)20-19(21-25-27-28-26-21)18(13-8-6-5-7-9-13)14-10-15(22)16(23)11-17(14)24-20/h5-12H,3-4H2,1-2H3,(H,25,26,27,28)
Standard InChI Key: OTAAEQZYEFGHGG-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: | 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: 395.87 | Molecular Weight (Monoisotopic): 395.1313 | AlogP: 5.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: 2.84 | CX LogP: 5.82 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.31 |
References
| 1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A.. (2017) Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review., 138 [PMID:28738306] [10.1016/j.ejmech.2017.07.022] |
Source
Source(1):