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ID: ALA3600779
Max Phase: Preclinical
Molecular Formula: C16H15N3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1
Standard InChI: InChI=1S/C16H15N3OS/c17-16-18-13-4-3-11(7-14(13)21-16)12-5-6-19(15(20)8-12)9-10-1-2-10/h3-8,10H,1-2,9H2,(H2,17,18)
Standard InChI Key: RWQUSQUPWBEBAN-UHFFFAOYSA-N
Associated Targets(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: 297.38Molecular Weight (Monoisotopic): 297.0936AlogP: 3.12#Rotatable Bonds: 3Polar Surface Area: 60.91Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 4.42CX LogP: 2.53CX LogD: 2.53Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.81Np Likeness Score: -1.45
References 1. Raubo P, Andrews DM, McKelvie JC, Robb GR, Smith JM, Swarbrick ME, Waring MJ.. (2015) Discovery of potent, selective small molecule inhibitors of α-subtype of type III phosphatidylinositol-4-kinase (PI4KIIIα)., 25 (16): [PMID:26087940 ] [10.1016/j.bmcl.2015.05.093 ]
