ID: ALA4594186
Chembl Id: CHEMBL4594186
PubChem CID: 155569518
Max Phase: Preclinical
Molecular Formula: C18H12FN3O
Molecular Weight: 305.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Oc1cccc(-c2nccc3n[nH]c(-c4cccc(F)c4)c23)c1
Standard InChI: InChI=1S/C18H12FN3O/c19-13-5-1-3-11(9-13)18-16-15(21-22-18)7-8-20-17(16)12-4-2-6-14(23)10-12/h1-10,23H,(H,21,22)
Standard InChI Key: JXKSFBCWSKJZSF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 305.31 | Molecular Weight (Monoisotopic): 305.0964 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 2.88 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.62 |
| 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] |
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