| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642142
Max Phase: Preclinical
Molecular Formula: C20H28N2O3
Molecular Weight: 344.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCC(c2ccccc2)C1)NC1CCC2(CC1)OCCO2
Standard InChI: InChI=1S/C20H28N2O3/c23-19(21-18-6-9-20(10-7-18)24-12-13-25-20)15-22-11-8-17(14-22)16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,21,23)
Standard InChI Key: FHQPSOUNRQDUCY-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 |
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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: 344.46 | Molecular Weight (Monoisotopic): 344.2100 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 1.87 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.23 |
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):