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

ID: ALA5276767

Chembl Id: CHEMBL5276767

Max Phase: Preclinical

Molecular Formula: C21H17N5O6S

Molecular Weight: 467.46

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1

Standard InChI:  InChI=1S/C21H17N5O6S/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16/h1-13,19,22,24H,(H,30,31,32)/b23-20-

Standard InChI Key:  NYWRCTGUUZWRDE-ATJXCDBQSA-N

Alternative Forms

1. Parent:

   

   ALA5276767

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.46

Molecular Weight (Monoisotopic): 467.0900

AlogP: 2.90

#Rotatable Bonds: 6

Polar Surface Area: 154.24

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.43

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 0.30

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.07

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

Source(1):

• Scientific Literature