ID: ALA2333922

Max Phase: Preclinical

Molecular Formula: C17H26N2O3S

Molecular Weight: 338.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C17H26N2O3S/c1-13-7-5-6-12-19(13)23(21,22)15-10-8-14(9-11-15)18-16(20)17(2,3)4/h8-11,13H,5-7,12H2,1-4H3,(H,18,20)

Standard InChI Key:  YEOMWWOLTSBVDA-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: 338.47

Molecular Weight (Monoisotopic): 338.1664

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -1.80

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