3-Cyanophenyl-4-(3-methylbenzamido)benzenesulfonate

ID: ALA4752357

Chembl Id: CHEMBL4752357

PubChem CID: 162652460

Max Phase: Preclinical

Molecular Formula: C21H16N2O4S

Molecular Weight: 392.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1

Standard InChI:  InChI=1S/C21H16N2O4S/c1-15-4-2-6-17(12-15)21(24)23-18-8-10-20(11-9-18)28(25,26)27-19-7-3-5-16(13-19)14-22/h2-13H,1H3,(H,23,24)

Standard InChI Key:  ZDBXAGLBYMESDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752357

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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: 392.44

Molecular Weight (Monoisotopic): 392.0831

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 96.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.76

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