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ID: ALA3600771
Max Phase: Preclinical
Molecular Formula: C12H12N4S
Molecular Weight: 244.32
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCn1cc(-c2ccc3nc(N)sc3c2)cn1
Standard InChI: InChI=1S/C12H12N4S/c1-2-16-7-9(6-14-16)8-3-4-10-11(5-8)17-12(13)15-10/h3-7H,2H2,1H3,(H2,13,15)
Standard InChI Key: GKWIVBBLOPTVHS-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: 244.32Molecular Weight (Monoisotopic): 244.0783AlogP: 2.76#Rotatable Bonds: 2Polar Surface Area: 56.73Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 4.33CX LogP: 2.40CX LogD: 2.40Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.75Np Likeness Score: -2.36
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 ]
