| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282255
Max Phase: Preclinical
Molecular Formula: C19H16ClN5O2
Molecular Weight: 381.82
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cl)c1NCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
Standard InChI: InChI=1S/C19H16ClN5O2/c1-27-15-9-5-8-14(20)17(15)21-11-13-10-16(26)25-19(22-13)23-18(24-25)12-6-3-2-4-7-12/h2-10,21H,11H2,1H3,(H,22,23,24)
Standard InChI Key: PEPOAHRJJMETTF-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein muscle 214 Activities
Fatty acid binding protein adipocyte 764 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: 381.82 | Molecular Weight (Monoisotopic): 381.0993 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 3.18 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.38 |
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):