SID24824502

ID: ALA1601167

Cas Number: 866038-63-3

PubChem CID: 1479286

Max Phase: Preclinical

Molecular Formula: C10H15NO3S

Molecular Weight: 229.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)C(C)C)c(O)n1

Standard InChI:  InChI=1S/C10H15NO3S/c1-6(2)15(13,14)9-7(3)5-8(4)11-10(9)12/h5-6H,1-4H3,(H,11,12)

Standard InChI Key:  IIJXBDLZLHZAQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.6481   -1.3092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  9  1  0
  4  7  1  0
  5  7  2  0
  5 11  1  0
  6  7  1  0
  6  8  2  0
  8 10  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 11  2  0
 11 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601167

   3-(isopropylsulfonyl)-4,6-dimethyl-2(1H)-pyridinone

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: 229.30

Molecular Weight (Monoisotopic): 229.0773

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.95

CX Basic pKa: ┄

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays