ID: ALA3427179

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S2

Molecular Weight: 308.38

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O

Standard InChI:  InChI=1S/C13H12N2O3S2/c1-13(2)9(12(17)18)15-11(20-13)10-14-7-4-3-6(16)5-8(7)19-10/h3-5,9,16H,1-2H3,(H,17,18)/t9-/m0/s1

Standard InChI Key:  XXZCJMWSTWCVLY-VIFPVBQESA-N

Associated Targets(Human)

Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PIM3 4133 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase 15 766 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Casein kinase II 1406 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Insulin receptor-related protein 1535 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase-activated protein kinase 3 2212 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase signal-integrating kinase 2 3518 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PIM1 9629 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vascular endothelial growth factor receptor 287 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Homeodomain-interacting protein kinase 2 1644 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nerve growth factor receptor Trk-A 7922 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase BTK 8973 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CDK2/Cyclin A2 2260 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glycogen synthase kinase-3 beta 11785 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NUAK family SNF1-like kinase 1 1769 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Misshapen-like kinase 1 2339 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ribosomal protein S6 kinase alpha 3 4284 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CaM kinase I alpha 1664 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BR serine/threonine-protein kinase 2 1562 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase AKT2 4301 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase RIPK2 1546 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase 11 808 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PIM2 5873 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Receptor protein-tyrosine kinase erbB-4 2748 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ribosomal protein S6 kinase 1 4456 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rho-associated protein kinase 2 6206 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase Chk2 4015 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BR serine/threonine-protein kinase 1 2120 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Maternal embryonic leucine zipper kinase 3491 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase Aurora-A 10240 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual specificity protein kinase TTK 2978 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase 11 1020 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase Aurora-B 6805 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Homeodomain-interacting protein kinase 3 791 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ribosomal protein S6 kinase alpha 5 3355 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Myosin light chain kinase, smooth muscle 1267 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase SRPK1 2359 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase-activated protein kinase 5 2831 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase Sgk1 2343 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Insulin-like growth factor I receptor 8605 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CaM-kinase kinase beta 1281 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase 9 945 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein kinase C mu 1904 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

AMP-activated protein kinase, AMPK 12273 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase 7 1167 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ephrin type-A receptor 2 3499 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PAK 4 3212 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fibroblast growth factor receptor 1 9149 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphorylase kinase 51 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Homeodomain-interacting protein kinase 1 1559 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase NEK2 3514 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase c-TAK1 2532 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein kinase N2 1991 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Interleukin-1 receptor-associated kinase 4 5917 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ribosomal protein S6 kinase alpha 1 2796 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase MST4 1915 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PLK1 28605 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase TBK1 3746 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP/microtubule affinity-regulating kinase 4 1536 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein kinase C alpha 5923 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase MST2 3069 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase AKT 9192 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase EEF2K 1246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Casein kinase I delta 4546 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase JAK2 12915 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP/microtubule affinity-regulating kinase 2 2524 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase-activated protein kinase 2 4814 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase YES 2781 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PAK7 1760 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase MARK1 1633 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

c-Jun N-terminal kinase 3 3396 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 beta 2785 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Insulin receptor 5558 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 delta 2605 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase ERK1 4725 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase NEK6 1986 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ephrin type-B receptor 3 1881 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein kinase C zeta 2414 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase ERK2 25055 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase SYK 7372 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PAK 2 1925 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase CSK 2395 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PAK6 1915 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

c-Jun N-terminal kinase 2 4655 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 gamma 2776 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ephrin type-B receptor 4 3198 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mitogen-activated protein kinase kinase kinase 1 590 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

3-phosphoinositide dependent protein kinase-1 3758 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

c-Jun N-terminal kinase 1 5038 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase LCK 9212 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase Chk1 6846 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 alpha 12866 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosine-protein kinase SRC 10310 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ephrin type-A receptor 4 2022 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: 308.38Molecular Weight (Monoisotopic): 308.0289AlogP: 2.73#Rotatable Bonds: 2
Polar Surface Area: 82.78Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.77CX Basic pKa: 1.13CX LogP: 2.89CX LogD: -0.40
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.89Np Likeness Score: -0.60

References

1. Rothweiler U, Eriksson J, Stensen W, Leeson F, Engh RA, Svendsen JS..  (2015)  Luciferin and derivatives as a DYRK selective scaffold for the design of protein kinase inhibitors.,  94  [PMID:25768698] [10.1016/j.ejmech.2015.02.035]

Source