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DDD01300378 ID: ALA3492621
Chembl Id: CHEMBL3492621
PubChem CID: 72142316
Max Phase: Preclinical
Molecular Formula: C17H27N5O
Molecular Weight: 317.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1nc2n(n1)CC(NCc1ncc(C(C)(C)C)o1)CC2
Standard InChI: InChI=1S/C17H27N5O/c1-11(2)16-20-14-7-6-12(10-22(14)21-16)18-9-15-19-8-13(23-15)17(3,4)5/h8,11-12,18H,6-7,9-10H2,1-5H3
Standard InChI Key: UESLUWJYRVQVOA-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
Calculated Properties Molecular Weight: 317.44Molecular Weight (Monoisotopic): 317.2216AlogP: 2.79#Rotatable Bonds: 4Polar Surface Area: 68.77Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.92CX LogP: 2.77CX LogD: 2.65Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.94Np Likeness Score: -1.35
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 ]
