N-((5-(benzyloxy)-4-oxo-4H-pyran-2-yl)methyl)methanesulfonamide

ID: ALA4521998

PubChem CID: 129115717

Max Phase: Preclinical

Molecular Formula: C7H9NO5S

Molecular Weight: 219.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NCc1cc(=O)c(O)co1

Standard InChI:  InChI=1S/C7H9NO5S/c1-14(11,12)8-3-5-2-6(9)7(10)4-13-5/h2,4,8,10H,3H2,1H3

Standard InChI Key:  POBBHDUUWGFBCP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.4125  -13.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252  -13.2814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077  -13.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443  -14.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438  -15.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9527  -16.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6620  -15.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6625  -14.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536  -14.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522  -16.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667  -16.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355  -14.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359  -13.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289  -12.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  6 10  2  0
  7 11  1  0
 12 13  1  0
  4 12  1  0
 13  2  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521998

   ---

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: 219.22

Molecular Weight (Monoisotopic): 219.0201

AlogP: -0.61

#Rotatable Bonds: 3

Polar Surface Area: 96.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: -1.29

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.27

References

1. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source

Source(1):

• Scientific Literature