(4-(((3-methoxy-N-(4-phenylthiazol-2-yl)phenyl)sulfonamido)methyl)phenyl)sulfamic acid

ID: ALA5271990

Chembl Id: CHEMBL5271990

Max Phase: Preclinical

Molecular Formula: C23H21N3O6S3

Molecular Weight: 531.64

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)c1

Standard InChI:  InChI=1S/C23H21N3O6S3/c1-32-20-8-5-9-21(14-20)34(27,28)26(15-17-10-12-19(13-11-17)25-35(29,30)31)23-24-22(16-33-23)18-6-3-2-4-7-18/h2-14,16,25H,15H2,1H3,(H,29,30,31)

Standard InChI Key:  DLTQFAVGKLFIEF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5271990

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Associated Targets(Human)

PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 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: 531.64Molecular Weight (Monoisotopic): 531.0592AlogP: 4.43#Rotatable Bonds: 9
Polar Surface Area: 125.90Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: -1.77CX Basic pKa: CX LogP: 2.38CX LogD: 1.74
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -1.60

References

1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S..  (2020)  Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors.,  28  (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777]

Source