3-Nitrophenyl-4-(3-(trifluoromethyl)benzamido)benzenesulfonate

ID: ALA4764999

Chembl Id: CHEMBL4764999

PubChem CID: 162661229

Max Phase: Preclinical

Molecular Formula: C20H13F3N2O6S

Molecular Weight: 466.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H13F3N2O6S/c21-20(22,23)14-4-1-3-13(11-14)19(26)24-15-7-9-18(10-8-15)32(29,30)31-17-6-2-5-16(12-17)25(27)28/h1-12H,(H,24,26)

Standard InChI Key:  KFMJKAJYIALDJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764999

   ---

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: 466.39

Molecular Weight (Monoisotopic): 466.0446

AlogP: 4.63

#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: 5.10

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.73

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