ID: ALA4594085
Chembl Id: CHEMBL4594085
PubChem CID: 133132472
Max Phase: Preclinical
Molecular Formula: C16H23F2N3O2S
Molecular Weight: 359.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(F)c(F)c1)C2
Standard InChI: InChI=1S/C16H23F2N3O2S/c1-19(2)24(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15(17)16(18)7-12/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m0/s1
Standard InChI Key: KADGEFVLUSYLFJ-KBPBESRZSA-N
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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: 359.44 | Molecular Weight (Monoisotopic): 359.1479 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 1.33 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.79 |
| 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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