3-Nitrophenyl-4-(4-methylbenzamido)benzenesulfonate

ID: ALA4748101

Chembl Id: CHEMBL4748101

PubChem CID: 162650391

Max Phase: Preclinical

Molecular Formula: C20H16N2O6S

Molecular Weight: 412.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)cc1

Standard InChI:  InChI=1S/C20H16N2O6S/c1-14-5-7-15(8-6-14)20(23)21-16-9-11-19(12-10-16)29(26,27)28-18-4-2-3-17(13-18)22(24)25/h2-13H,1H3,(H,21,23)

Standard InChI Key:  GGYSXBGCUVPQKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748101

   ---

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: 412.42

Molecular Weight (Monoisotopic): 412.0729

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 115.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.61

References

1. Pillaiyar T,Funke M,Al-Hroub H,Weyler S,Ivanova S,Schlegel J,Abdelrahman A,Müller CE.  (2020)  Design, synthesis and biological evaluation of suramin-derived dual antagonists of the proinflammatory G protein-coupled receptors P2Y and GPR17.,  186  [PMID:31727469] [10.1016/j.ejmech.2019.111789]

Source

Source(1):

• Scientific Literature