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ID: ALA3490610
Max Phase: Preclinical
Molecular Formula: C16H22N4OS
Molecular Weight: 318.45
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCc1ccc(C(=O)N2CCC(c3nncn3CC)CC2)s1
Standard InChI: InChI=1S/C16H22N4OS/c1-3-13-5-6-14(22-13)16(21)20-9-7-12(8-10-20)15-18-17-11-19(15)4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
Standard InChI Key: ZMXRCFSNBGDWJF-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 318.45Molecular Weight (Monoisotopic): 318.1514AlogP: 2.94#Rotatable Bonds: 4Polar Surface Area: 51.02Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.83CX LogP: 2.17CX LogD: 2.17Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.87Np Likeness Score: -2.31
References 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366 ] 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680 ] 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442 ] 4. 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 ]
