2-((6-(4-(Benzyloxy)phenyl)thieno[3,2-d]pyrimidin-4-yl)-thio)acetic Acid

ID: ALA4794226

PubChem CID: 162672474

Max Phase: Preclinical

Molecular Formula: C21H16N2O3S2

Molecular Weight: 408.50

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1ncnc2cc(-c3ccc(OCc4ccccc4)cc3)sc12

Standard InChI:  InChI=1S/C21H16N2O3S2/c24-19(25)12-27-21-20-17(22-13-23-21)10-18(28-20)15-6-8-16(9-7-15)26-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,24,25)

Standard InChI Key:  HIOXYNRFSXKIMZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4794226

    ---

Associated Targets(Human)

STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK17B Tchem Serine/threonine-protein kinase 17B (773 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: 408.50Molecular Weight (Monoisotopic): 408.0602AlogP: 5.11#Rotatable Bonds: 7
Polar Surface Area: 72.31Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.21CX Basic pKa: 2.01CX LogP: 4.91CX LogD: 1.88
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.34Np Likeness Score: -1.29

References

1. Picado A,Chaikuad A,Wells CI,Shrestha S,Zuercher WJ,Pickett JE,Kwarcinski FE,Sinha P,de Silva CS,Zutshi R,Liu S,Kannan N,Knapp S,Drewry DH,Willson TM.  (2020)  A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.,  63  (23.0): [PMID:33215924] [10.1021/acs.jmedchem.0c01174]

Source