3-Nitrophenyl-4-(3-acetylbenzamido)benzenesulfonate

ID: ALA4782488

Chembl Id: CHEMBL4782488

PubChem CID: 162663976

Max Phase: Preclinical

Molecular Formula: C21H16N2O7S

Molecular Weight: 440.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H16N2O7S/c1-14(24)15-4-2-5-16(12-15)21(25)22-17-8-10-20(11-9-17)31(28,29)30-19-7-3-6-18(13-19)23(26)27/h2-13H,1H3,(H,22,25)

Standard InChI Key:  NOHUKQCQXMPKSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782488

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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: 440.43

Molecular Weight (Monoisotopic): 440.0678

AlogP: 3.82

#Rotatable Bonds: 7

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: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: -1.45

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