The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
DDD01301260 ID: ALA3493495
Chembl Id: CHEMBL3493495
PubChem CID: 53621580
Max Phase: Preclinical
Molecular Formula: C14H16N4O2
Molecular Weight: 272.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCNc1cc2c(nn1)CCN(C(=O)c1ccoc1)C2
Standard InChI: InChI=1S/C14H16N4O2/c1-2-15-13-7-11-8-18(5-3-12(11)16-17-13)14(19)10-4-6-20-9-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,17)
Standard InChI Key: KFWNFFPACLCZJR-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: 272.31Molecular Weight (Monoisotopic): 272.1273AlogP: 1.70#Rotatable Bonds: 3Polar Surface Area: 71.26Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.65CX LogP: 0.43CX LogD: 0.43Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.92Np Likeness Score: -1.20
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 ]
