4-(2-(1-(4-(ethoxycarbonyl)phenyl)-3-(4-nitrophenyl)-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)benzenesulfonic acid

ID: ALA4757579

PubChem CID: 136386407

Max Phase: Preclinical

Molecular Formula: C24H19N5O8S

Molecular Weight: 537.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H19N5O8S/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/h3-14,25H,2H2,1H3,(H,34,35,36)/b26-22-

Standard InChI Key:  WKKJJBHEVRIXJS-ROMGYVFFSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4757579

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.51

Molecular Weight (Monoisotopic): 537.0954

AlogP: 3.24

#Rotatable Bonds: 8

Polar Surface Area: 180.87

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.50

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.36

References

1. Yuan X,Bu H,Zhou J,Yang CY,Zhang H.  (2020)  Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application.,  63  (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249]

2. Shen D, Chen W, Zhu J, Wu G, Shen R, Xi M, Sun H..  (2020)  Therapeutic potential of targeting SHP2 in human developmental disorders and cancers.,  190  [PMID:32061959] [10.1016/j.ejmech.2020.112117]

Source

Source(1):

• Scientific Literature