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4-[(2Z)-2-[1-(4-ethoxycarbonylphenyl)-3-(4-nitrophenyl)-5-oxo-pyrazolidin-4-ylidene]hydrazino]benzenesulfonicacid

ID: ALA5270661

Max Phase: Preclinical

Molecular Formula: C24H21N5O8S

Molecular Weight: 539.53

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N2NC(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H21N5O8S/c1-2-37-24(31)16-5-9-18(10-6-16)28-23(30)22(21(27-28)15-3-11-19(12-4-15)29(32)33)26-25-17-7-13-20(14-8-17)38(34,35)36/h3-14,21,25,27H,2H2,1H3,(H,34,35,36)/b26-22-

Standard InChI Key:  XKRLRKPWCOJNPU-ROMGYVFFSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  31   1  32  -1
M  END

Alternative Forms

  1. Parent:

    ALA5270661

    ---

Associated Targets(Human)

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 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

Calculated Properties

Molecular Weight: 539.53Molecular Weight (Monoisotopic): 539.1111AlogP: 3.08#Rotatable Bonds: 8
Polar Surface Area: 180.54Molecular Species: ACIDHBA: 10HBD: 3
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: -2.42CX Basic pKa: CX LogP: 2.42CX LogD: 0.66
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.17Np Likeness Score: -1.01

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source