| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00097893
ID: ALA5306670
Chembl Id: CHEMBL5306670
Max Phase: Preclinical
Molecular Formula: C17H11F3N2O2
Molecular Weight: 332.28
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1cnc2c(C(F)(F)F)cccc2c1Nc1ccccc1
Standard InChI: InChI=1S/C17H11F3N2O2/c18-17(19,20)13-8-4-7-11-14(22-10-5-2-1-3-6-10)12(16(23)24)9-21-15(11)13/h1-9H,(H,21,22)(H,23,24)
Standard InChI Key: MQZPZFKGNYHYIQ-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aminopeptidase (3328 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 |
|---|
Calculated Properties
| Molecular Weight: 332.28 | Molecular Weight (Monoisotopic): 332.0773 | AlogP: 4.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.23 | CX Basic pKa: 5.91 | CX LogP: 3.93 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):