| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4471859
Max Phase: Preclinical
Molecular Formula: C22H24FN5S
Molecular Weight: 409.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCCC3)n2)cc1
Standard InChI: InChI=1S/C22H24FN5S/c23-17-5-3-15(4-6-17)19-20(29-21(27-19)16-7-10-24-11-8-16)18-9-12-25-22(26-18)28-13-1-2-14-28/h3-6,9,12,16,24H,1-2,7-8,10-11,13-14H2
Standard InChI Key: MQCUWPFXZRPVQN-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
CGMP-dependent protein kinase 80 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L929 3802 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 409.53 | Molecular Weight (Monoisotopic): 409.1736 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.94 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.85 | CX LogP: 4.33 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.39 |
References
| 1. Matralis AN, Malik A, Penzo M, Moreno I, Almela MJ, Camino I, Crespo B, Saadeddin A, Ghidelli-Disse S, Rueda L, Calderon F, Osborne SA, Drewes G, Böesche M, Fernández-Álvaro E, Martin Hernando JI, Baker DA.. (2019) Development of Chemical Entities Endowed with Potent Fast-Killing Properties against Plasmodium falciparum Malaria Parasites., 62 (20): [PMID:31566384] [10.1021/acs.jmedchem.9b01099] |
Source
Source(1):