N-[6-(2-Ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-4-yl]-2-methoxy-ethanesulfonamide

ID: ALA4569613

PubChem CID: 155550308

Max Phase: Preclinical

Molecular Formula: C18H20FN3O4S

Molecular Weight: 393.44

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCOC)c2cn[nH]c2c1

Standard InChI:  InChI=1S/C18H20FN3O4S/c1-3-11-8-18(23)15(19)9-13(11)12-6-16-14(10-20-21-16)17(7-12)22-27(24,25)5-4-26-2/h6-10,22-23H,3-5H2,1-2H3,(H,20,21)

Standard InChI Key:  VDXJXBMLJAUGIA-UHFFFAOYSA-N

Molfile:  

 
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   24.0700  -13.5373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8615  -13.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3640  -12.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0736  -11.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8766  -10.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3638  -13.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8921   -9.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4857  -11.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4663   -8.6282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3652  -15.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6581  -15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4569613

    ---

Associated Targets(Human)

JAK3 Tclin Janus Kinase (JAK) (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 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: 393.44Molecular Weight (Monoisotopic): 393.1159AlogP: 3.03#Rotatable Bonds: 7
Polar Surface Area: 104.31Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 6.82CX Basic pKa: 2.04CX LogP: 2.22CX LogD: 1.66
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.57Np Likeness Score: -1.25

References

1. Ritzén A, Sørensen MD, Dack KN, Greve DR, Jerre A, Carnerup MA, Rytved KA, Bagger-Bahnsen J..  (2016)  Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.,  (6): [PMID:27326341] [10.1021/acsmedchemlett.6b00087]

Source