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SID24273800 ID: ALA1719248
Chembl Id: CHEMBL1719248
PubChem CID: 709210
Max Phase: Preclinical
Molecular Formula: C19H13N3O2S
Molecular Weight: 347.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
Standard InChI: InChI=1S/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-16-15(12-5-2-1-3-6-12)10-25-18(16)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)
Standard InChI Key: RSVXIAMPUXUVBC-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: 347.40Molecular Weight (Monoisotopic): 347.0728AlogP: 4.80#Rotatable Bonds: 4Polar Surface Area: 75.11Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.75CX Basic pKa: 3.11CX LogP: 4.51CX LogD: 2.03Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.55Np Likeness Score: -1.52
References 1. PubChem BioAssay data set, 2. Ostrynska OV, Balanda AO, Bdzhola VG, Golub AG, Kotey IM, Kukharenko OP, Gryshchenko AA, Briukhovetska NV, Yarmoluk SM.. (2016) Design and synthesis of novel protein kinase CK2 inhibitors on the base of 4-aminothieno[2,3-d]pyrimidines., 115 [PMID:27017545 ] [10.1016/j.ejmech.2016.03.004 ]
