ID: ALA2333532

Max Phase: Preclinical

Molecular Formula: C15H20N2O3S

Molecular Weight: 308.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1

Standard InChI:  InChI=1S/C15H20N2O3S/c1-12-4-2-3-10-17(12)21(19,20)14-7-5-13(6-8-14)16-11-9-15(16)18/h5-8,12H,2-4,9-11H2,1H3

Standard InChI Key:  VFNXADRXERYLBI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 308.40

Molecular Weight (Monoisotopic): 308.1195

AlogP: 1.99

#Rotatable Bonds: 3

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.83

References

1. Heinrich DM, Flanagan JU, Jamieson SM, Silva S, Rigoreau LJ, Trivier E, Raynham T, Turnbull AP, Denny WA..  (2013)  Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3.,  62  [PMID:23454516] [10.1016/j.ejmech.2013.01.047]

Source

Source(1):

• Scientific Literature