3-Nitrophenyl-4-(3-propionylbenzamido)benzenesulfonate

ID: ALA4784624

Chembl Id: CHEMBL4784624

PubChem CID: 162665471

Max Phase: Preclinical

Molecular Formula: C22H18N2O7S

Molecular Weight: 454.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)c1

Standard InChI:  InChI=1S/C22H18N2O7S/c1-2-21(25)15-5-3-6-16(13-15)22(26)23-17-9-11-20(12-10-17)32(29,30)31-19-8-4-7-18(14-19)24(27)28/h3-14H,2H2,1H3,(H,23,26)

Standard InChI Key:  VRTSVHKDABJZIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784624

   ---

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: 454.46

Molecular Weight (Monoisotopic): 454.0835

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 132.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -1.43

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