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ID: ALA3491562
Max Phase: Preclinical
Molecular Formula: C13H15N3O2
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(C(=O)N(C)Cc2cc(C)on2)cn1
Standard InChI: InChI=1S/C13H15N3O2/c1-9-4-5-11(7-14-9)13(17)16(3)8-12-6-10(2)18-15-12/h4-7H,8H2,1-3H3
Standard InChI Key: MQCYZYRXJPZRBF-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: 245.28Molecular Weight (Monoisotopic): 245.1164AlogP: 1.96#Rotatable Bonds: 3Polar Surface Area: 59.23Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 4.35CX LogP: 0.55CX LogD: 0.55Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.83Np Likeness Score: -2.66
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 ]
