| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272220
Max Phase: Preclinical
Molecular Formula: C22H19F3N6
Molecular Weight: 424.43
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
Standard InChI: InChI=1S/C22H19F3N6/c23-22(24,25)15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-27-29-30-28-20)21(26-17)31-11-5-2-6-12-31/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,27,28,29,30)
Standard InChI Key: SUXQAVNHOCPUSH-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: 424.43 | Molecular Weight (Monoisotopic): 424.1623 | AlogP: 5.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.59 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 5.23 | CX LogP: 4.17 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.43 |
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):