3-Nitrophenyl-4-(3,4-dichlorobenzamido)benzenesulfonate

ID: ALA4783980

Chembl Id: CHEMBL4783980

PubChem CID: 162666217

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N2O6S

Molecular Weight: 467.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C19H12Cl2N2O6S/c20-17-9-4-12(10-18(17)21)19(24)22-13-5-7-16(8-6-13)30(27,28)29-15-3-1-2-14(11-15)23(25)26/h1-11H,(H,22,24)

Standard InChI Key:  PEJXOHQFNIPDNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783980

   ---

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: 467.29

Molecular Weight (Monoisotopic): 465.9793

AlogP: 4.92

#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: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.80

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