ID: ALA4594084
Chembl Id: CHEMBL4594084
PubChem CID: 133122013
Max Phase: Preclinical
Molecular Formula: C18H25ClFN3O
Molecular Weight: 353.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1c(F)cccc1Cl)C2
Standard InChI: InChI=1S/C18H25ClFN3O/c1-21(2)18(24)12-22-8-13-6-7-14(10-22)23(9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3/t13-,14+/m1/s1
Standard InChI Key: PODCWVXXEDEAHN-KGLIPLIRSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 353.87 | Molecular Weight (Monoisotopic): 353.1670 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 2.20 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.94 |
| 1. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
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