| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00084327
ID: ALA5305704
Chembl Id: CHEMBL5305704
Max Phase: Preclinical
Molecular Formula: C18H13ClN2O4
Molecular Weight: 356.77
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1c(Cl)ccc2c(Nc3ccc(C(=O)O)cc3)c(C(=O)O)cnc12
Standard InChI: InChI=1S/C18H13ClN2O4/c1-9-14(19)7-6-12-15(9)20-8-13(18(24)25)16(12)21-11-4-2-10(3-5-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)
Standard InChI Key: PGZAAQXAGKTSKE-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: 356.77 | Molecular Weight (Monoisotopic): 356.0564 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.52 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.24 | CX Basic pKa: 6.50 | CX LogP: 3.79 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.06 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):