N-[5-(5-Ethyl-oxazol-2-ylmethylsulfanyl)-thiazol-2-yl]-2-pyridin-3-yl-acetamide

ID: ALA129396

Chembl Id: CHEMBL129396

PubChem CID: 5329674

Max Phase: Preclinical

Molecular Formula: C16H16N4O2S2

Molecular Weight: 360.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1

Standard InChI:  InChI=1S/C16H16N4O2S2/c1-2-12-8-18-14(22-12)10-23-15-9-19-16(24-15)20-13(21)6-11-4-3-5-17-7-11/h3-5,7-9H,2,6,10H2,1H3,(H,19,20,21)

Standard InChI Key:  NDUNPMAPBHPTHE-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E (1410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2780 (11979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HS27 (243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

M109 (194 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MLF (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
P388 (20296 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

Calculated Properties

Molecular Weight: 360.46Molecular Weight (Monoisotopic): 360.0715AlogP: 3.56#Rotatable Bonds: 7
Polar Surface Area: 80.91Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.94CX Basic pKa: 4.87CX LogP: 2.12CX LogD: 2.01
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.65Np Likeness Score: -1.81

References

1. Kim KS, Kimball SD, Misra RN, Rawlins DB, Hunt JT, Xiao HY, Lu S, Qian L, Han WC, Shan W, Mitt T, Cai ZW, Poss MA, Zhu H, Sack JS, Tokarski JS, Chang CY, Pavletich N, Kamath A, Humphreys WG, Marathe P, Bursuker I, Kellar KA, Roongta U, Batorsky R, Mulheron JG, Bol D, Fairchild CR, Lee FY, Webster KR..  (2002)  Discovery of aminothiazole inhibitors of cyclin-dependent kinase 2: synthesis, X-ray crystallographic analysis, and biological activities.,  45  (18): [PMID:12190313] [10.1021/jm0201520]
2. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source