| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098212
ID: ALA5308350
Chembl Id: CHEMBL5308350
Max Phase: Preclinical
Molecular Formula: C17H14N2O3
Molecular Weight: 294.31
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(Nc2c(C(=O)O)cnc3ccccc23)c1
Standard InChI: InChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)19-16-13-7-2-3-8-15(13)18-10-14(16)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
Standard InChI Key: WJQQARJMAMDCGH-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: 294.31 | Molecular Weight (Monoisotopic): 294.1004 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.45 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.23 | CX Basic pKa: 7.29 | CX LogP: 2.80 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.11 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):