6-(2-amino-5-(benzo[d]thiazol-7-yl)pyridin-3-yl)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4872043

PubChem CID: 122597326

Max Phase: Preclinical

Molecular Formula: C22H18N4OS

Molecular Weight: 386.48

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN1CCc2cc(-c3cc(-c4cccc5ncsc45)cnc3N)ccc2C1=O

Standard InChI:  InChI=1S/C22H18N4OS/c1-26-8-7-14-9-13(5-6-17(14)22(26)27)18-10-15(11-24-21(18)23)16-3-2-4-19-20(16)28-12-25-19/h2-6,9-12H,7-8H2,1H3,(H2,23,24)

Standard InChI Key:  UBUSVPVKMAQGRH-UHFFFAOYSA-N

Molfile:  

 
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   12.9636   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471   -2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4872043

    ---

Associated Targets(Human)

STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 386.48Molecular Weight (Monoisotopic): 386.1201AlogP: 4.24#Rotatable Bonds: 2
Polar Surface Area: 72.11Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.89CX LogP: 3.29CX LogD: 3.28
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.56Np Likeness Score: -0.37

References

1.  (2020)  STK4 inhibitors for treatment of hematologic malignancies, 

Source