Sodium 2-(4-methoxy-2-nitrophenylcarbamoyl)benzoate

ID: ALA4171448

PubChem CID: 145949208

Max Phase: Preclinical

Molecular Formula: C15H11N2NaO6

Molecular Weight: 316.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2ccccc2C(=O)[O-])c([N+](=O)[O-])c1.[Na+]

Standard InChI:  InChI=1S/C15H12N2O6.Na/c1-23-9-6-7-12(13(8-9)17(21)22)16-14(18)10-4-2-3-5-11(10)15(19)20;/h2-8H,1H3,(H,16,18)(H,19,20);/q;+1/p-1

Standard InChI Key:  JXNDWTQIHFLCEH-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   13.2477  -12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402  -13.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2477  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402  -14.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210  -14.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210  -13.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0668  -12.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402  -11.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0668  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743  -13.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743  -14.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934  -13.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050  -12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241  -12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316  -13.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934  -11.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050  -11.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743  -11.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7507  -13.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344  -11.7008    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  2  0
 19 21  1  0
 14 19  1  0
 22 23  1  0
 16 22  1  0
 11 13  1  0
  3 10  1  0
M  CHG  4   9  -1  19   1  21  -1  24   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.27

Molecular Weight (Monoisotopic): 316.0695

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 118.77

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.91

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: -0.98

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.34

References

1. Sirajuddin M, McKee V, Tariq M, Ali S..  (2018)  Newly designed organotin(IV) carboxylates with peptide linkage: Synthesis, structural elucidation, physicochemical characterizations and pharmacological investigations.,  143  [PMID:29133050] [10.1016/j.ejmech.2017.11.001]

Source

Source(1):

• Scientific Literature