ID: ALA2333924

Max Phase: Preclinical

Molecular Formula: C15H22N2O4S2

Molecular Weight: 358.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCN1S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1

Standard InChI:  InChI=1S/C15H22N2O4S2/c1-13-5-2-3-10-16(13)23(20,21)15-8-6-14(7-9-15)17-11-4-12-22(17,18)19/h6-9,13H,2-5,10-12H2,1H3

Standard InChI Key:  KRYFKXQGKJKXJA-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: 358.49

Molecular Weight (Monoisotopic): 358.1021

AlogP: 1.79

#Rotatable Bonds: 3

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -2.24

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