| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636340
Max Phase: Preclinical
Molecular Formula: C15H19N3O3
Molecular Weight: 289.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CN(CC(=O)NC2CCOc3ccccc32)CCN1
Standard InChI: InChI=1S/C15H19N3O3/c19-14-9-18(7-6-16-14)10-15(20)17-12-5-8-21-13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,16,19)(H,17,20)
Standard InChI Key: VOIACTAQIWOWMQ-UHFFFAOYSA-N
Associated Targets(non-human)
Falcipain 2 539 Activities
Cysteine protease falcipain-3 103 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 289.34 | Molecular Weight (Monoisotopic): 289.1426 | AlogP: 0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 4.63 | CX LogP: -0.68 | CX LogD: -0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.42 |
References
| 1. Rana D, Kalamuddin M, Sundriyal S, Jaiswal V, Sharma G, Das Sarma K, Sijwali PS, Mohmmed A, Malhotra P, Mahindroo N.. (2020) Identification of antimalarial leads with dual falcipain-2 and falcipain-3 inhibitory activity., 28 (1): [PMID:31744777] [10.1016/j.bmc.2019.115155] |
Source
Source(1):