3-Nitrophenyl-4-benzamidobenzenesulfonate

ID: ALA4796857

Chembl Id: CHEMBL4796857

PubChem CID: 162675500

Max Phase: Preclinical

Molecular Formula: C19H14N2O6S

Molecular Weight: 398.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C19H14N2O6S/c22-19(14-5-2-1-3-6-14)20-15-9-11-18(12-10-15)28(25,26)27-17-8-4-7-16(13-17)21(23)24/h1-13H,(H,20,22)

Standard InChI Key:  ZWXJOCCCFUPNBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796857

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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: 398.40

Molecular Weight (Monoisotopic): 398.0573

AlogP: 3.61

#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: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.54

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