Esomeprazole magnesium

ID: ALA5279304

Max Phase: Preclinical

Molecular Formula: C34H38MgN6O6S2+2

Molecular Weight: 345.42

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]

Standard InChI:  InChI=1S/2C17H19N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3,(H,19,20);/q;;+2/t2*24-;/m00./s1

Standard InChI Key:  ZAUIQBMEUIXDRJ-YPPDDXJESA-N

Molfile:  

     RDKit          2D

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    7.5708   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  2  0
  5  2  1  0
  6  4  1  0
  7  9  1  0
  8  7  2  0
  9  5  1  0
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 13 11  2  0
 14  6  1  0
  5 15  1  6
 16 12  2  0
 17 10  1  0
 18 14  2  0
 19 11  1  0
 20 17  2  0
 21  8  1  0
 22 18  1  0
 23 13  1  0
 24 19  1  0
 25 22  1  0
  6 10  2  0
 18 20  1  0
 13 16  1  0
 27 26  1  0
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 31 33  1  0
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 29 39  1  6
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 49 46  1  0
 30 34  2  0
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 37 40  1  0
M  CHG  5   1   2   5   1  15  -1  29   1  39  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.42

Molecular Weight (Monoisotopic): 345.1147

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 4.77

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.69

References

1. Pillaiyar T, Meenakshisundaram S, Manickam M, Sankaranarayanan M..  (2020)  A medicinal chemistry perspective of drug repositioning: Recent advances and challenges in drug discovery.,  195  [PMID:32283298] [10.1016/j.ejmech.2020.112275]

Source

Source(1):

• Scientific Literature