| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635016
Max Phase: Preclinical
Molecular Formula: C20H26N4O3
Molecular Weight: 370.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCCn1nc2n(c1=O)CCCC2)c1cc2c(cc1O)CCCC2
Standard InChI: InChI=1S/C20H26N4O3/c25-17-13-15-7-2-1-6-14(15)12-16(17)19(26)21-9-5-11-24-20(27)23-10-4-3-8-18(23)22-24/h12-13,25H,1-11H2,(H,21,26)
Standard InChI Key: LJXMXZDTMKKCNS-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: 370.45 | Molecular Weight (Monoisotopic): 370.2005 | AlogP: 1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.29 |
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):