3-Nitrophenyl-3-(3-chlorobenzamido)benzenesulfonate

ID: ALA4777444

Chembl Id: CHEMBL4777444

PubChem CID: 162643268

Max Phase: Preclinical

Molecular Formula: C19H13ClN2O6S

Molecular Weight: 432.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C19H13ClN2O6S/c20-14-5-1-4-13(10-14)19(23)21-15-6-2-9-18(11-15)29(26,27)28-17-8-3-7-16(12-17)22(24)25/h1-12H,(H,21,23)

Standard InChI Key:  ZYPHJFINPPUYCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777444

   ---

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: 432.84

Molecular Weight (Monoisotopic): 432.0183

AlogP: 4.27

#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: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.93

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