| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00096702
ID: ALA5308355
Chembl Id: CHEMBL5308355
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Associated Items:
Names and Identifiers
Canonical SMILES: C=C1c2ccccc2C(=O)N1CC(=O)N1Cc2ccccc2CC1C(N)=O
Standard InChI: InChI=1S/C21H19N3O3/c1-13-16-8-4-5-9-17(16)21(27)23(13)12-19(25)24-11-15-7-3-2-6-14(15)10-18(24)20(22)26/h2-9,18H,1,10-12H2,(H2,22,26)
Standard InChI Key: GOWOOXWUIFHDKH-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: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 1.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -0.99 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):