N-(2,4-difluoro-3-((3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)phenyl)-3-methoxybenzenesulfonamide

ID: ALA4079935

PubChem CID: 137649638

Max Phase: Preclinical

Molecular Formula: C22H16F2N4O4S

Molecular Weight: 470.46

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]nc(OC)c4c3)c2F)c1

Standard InChI:  InChI=1S/C22H16F2N4O4S/c1-31-14-4-3-5-15(11-14)33(29,30)28-19-9-8-18(23)16(20(19)24)7-6-13-10-17-21(25-12-13)26-27-22(17)32-2/h3-5,8-12,28H,1-2H3,(H,25,26,27)

Standard InChI Key:  WJONPNKRHKNNAO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4079935

    ---

Associated Targets(Human)

MAP3K20 Tchem Mixed lineage kinase 7 (1473 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 470.46Molecular Weight (Monoisotopic): 470.0860AlogP: 3.45#Rotatable Bonds: 5
Polar Surface Area: 106.20Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.35CX Basic pKa: 0.84CX LogP: 3.62CX LogD: 3.58
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -1.80

References

1. Chang Y, Lu X, Shibu MA, Dai YB, Luo J, Zhang Y, Li Y, Zhao P, Zhang Z, Xu Y, Tu ZC, Zhang QW, Yun CH, Huang CY, Ding K..  (2017)  Structure Based Design of N-(3-((1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl)benzenesulfonamides as Selective Leucine-Zipper and Sterile-α Motif Kinase (ZAK) Inhibitors.,  60  (13): [PMID:28586211] [10.1021/acs.jmedchem.7b00572]

Source