(6-((4-(benzo[d]thiazol-5-yl)-5-fluoropyrimidin-2-yl)amino)pyridin-3-yl)(piperazin-1-yl)methanone hydrochloride

ID: ALA5289179

Chembl Id: CHEMBL5289179

Max Phase: Preclinical

Molecular Formula: C21H19ClFN7OS

Molecular Weight: 435.49

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1

Standard InChI:  InChI=1S/C21H18FN7OS.ClH/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29;/h1-4,9-12,23H,5-8H2,(H,24,25,27,28);1H

Standard InChI Key:  SNVNAHXMFSTSGC-UHFFFAOYSA-N

Associated Targets(Human)

DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CWR22R (2180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RWPE-1 (201 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 435.49Molecular Weight (Monoisotopic): 435.1278AlogP: 3.08#Rotatable Bonds: 4
Polar Surface Area: 95.93Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.63CX Basic pKa: 7.81CX LogP: 2.50CX LogD: 2.06
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.51Np Likeness Score: -1.81

References

1. Yuan K, Shen H, Zheng M, Xia F, Li Q, Chen W, Ji M, Yang H, Zhuang X, Cai Z, Min W, Wang X, Xiao Y, Yang P..  (2023)  Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer.,  66  (6): [PMID:36800260] [10.1021/acs.jmedchem.3c00106]

Source