| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4564284
Max Phase: Preclinical
Molecular Formula: C21H16F3N3O2S
Molecular Weight: 431.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cccc(C(F)(F)F)c4)cc3cn2)cc1
Standard InChI: InChI=1S/C21H16F3N3O2S/c1-30(28,29)17-7-5-16(6-8-17)26-20-11-19-14(12-25-20)10-18(27-19)13-3-2-4-15(9-13)21(22,23)24/h2-12,27H,1H3,(H,25,26)
Standard InChI Key: YAKLYEHQNZMTAQ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2-CD81 19978 Activities
Associated Targets(non-human)
Plasmodium berghei 192651 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: 431.44 | Molecular Weight (Monoisotopic): 431.0915 | AlogP: 5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 8.56 | CX LogP: 4.17 | CX LogD: 3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.55 |
References
| 1. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
Source
Source(1):