ID: ALA3793280

Max Phase: Preclinical

Molecular Formula: C20H15N3O2S

Molecular Weight: 361.43

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1sc2ncnc(Nc3ccc(C(=O)O)cc3)c2c1-c1ccccc1

Standard InChI:  InChI=1S/C20H15N3O2S/c1-12-16(13-5-3-2-4-6-13)17-18(21-11-22-19(17)26-12)23-15-9-7-14(8-10-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)

Standard InChI Key:  HWZFDXMSOARZOR-UHFFFAOYSA-N

Associated Targets(Human)

Casein kinase II 1406 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 361.43Molecular Weight (Monoisotopic): 361.0885AlogP: 5.11#Rotatable Bonds: 4
Polar Surface Area: 75.11Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.63CX Basic pKa: 3.06CX LogP: 5.14CX LogD: 2.56
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.53Np Likeness Score: -1.32

References

1. 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]

Source