(4-methylpiperazin-1-yl)(4-(5-(pyridin-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)phenyl)methanone

ID: ALA5268626

Chembl Id: CHEMBL5268626

Max Phase: Preclinical

Molecular Formula: C21H20N6OS

Molecular Weight: 404.50

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccncc5)cnc4s3)cc2)CC1

Standard InChI:  InChI=1S/C21H20N6OS/c1-25-10-12-26(13-11-25)20(28)17-4-2-16(3-5-17)19-24-27-18(14-23-21(27)29-19)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3

Standard InChI Key:  WZILQEFHQBNHBB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5268626

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Associated Targets(Human)

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 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: 404.50Molecular Weight (Monoisotopic): 404.1419AlogP: 2.91#Rotatable Bonds: 3
Polar Surface Area: 66.63Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.82CX LogP: 2.30CX LogD: 2.20
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -1.81

References

1. Jin X, Qiu T, Xie J, Wei X, Wang X, Yu R, Proud C, Jiang T..  (2023)  Using Imidazo[2,1-b][1,3,4]thiadiazol Skeleton to Design and Synthesize Novel MNK Inhibitors.,  14  (1.0): [PMID:36655132] [10.1021/acsmedchemlett.2c00442]

Source