ID: ALA2333533

Max Phase: Preclinical

Molecular Formula: C17H24N2O3S

Molecular Weight: 336.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCN1S(=O)(=O)c1ccc(N2CCCCC2=O)cc1

Standard InChI:  InChI=1S/C17H24N2O3S/c1-14-6-2-5-13-19(14)23(21,22)16-10-8-15(9-11-16)18-12-4-3-7-17(18)20/h8-11,14H,2-7,12-13H2,1H3

Standard InChI Key:  ABGLFKDCUAVVOJ-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: 336.46

Molecular Weight (Monoisotopic): 336.1508

AlogP: 2.77

#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: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.71

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