| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272139
Max Phase: Preclinical
Molecular Formula: C20H16Cl3N3O2
Molecular Weight: 436.73
Associated Items:
Representations
Canonical SMILES: O=C(c1nc2cccc(Cl)c2nc1O)N1CCCC1Cc1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C20H16Cl3N3O2/c21-12-7-11(8-13(22)10-12)9-14-3-2-6-26(14)20(28)18-19(27)25-17-15(23)4-1-5-16(17)24-18/h1,4-5,7-8,10,14H,2-3,6,9H2,(H,25,27)
Standard InChI Key: JWFBAMFIGZEDER-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 Activities
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: 436.73 | Molecular Weight (Monoisotopic): 435.0308 | AlogP: 5.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.12 |
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):