| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4632455
Max Phase: Preclinical
Molecular Formula: C18H26N2O3S
Molecular Weight: 350.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NCC(=O)NC2CC2)cc1S(=O)(=O)C1CCCCC1
Standard InChI: InChI=1S/C18H26N2O3S/c1-13-7-8-15(19-12-18(21)20-14-9-10-14)11-17(13)24(22,23)16-5-3-2-4-6-16/h7-8,11,14,16,19H,2-6,9-10,12H2,1H3,(H,20,21)
Standard InChI Key: CNCPYQZAOXAJKE-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: 350.48 | Molecular Weight (Monoisotopic): 350.1664 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.91 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.70 |
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):