ID: ALA2181930

Max Phase: Preclinical

Molecular Formula: C14H14N2O3S3

Molecular Weight: 354.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=S)Nc2ccc(NS(=O)(=O)c3cccs3)cc21

Standard InChI:  InChI=1S/C14H14N2O3S3/c1-14(2)10-8-9(5-6-11(10)15-13(20)19-14)16-22(17,18)12-4-3-7-21-12/h3-8,16H,1-2H3,(H,15,20)

Standard InChI Key:  GHXBKNOADUCFQA-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: 354.48

Molecular Weight (Monoisotopic): 354.0167

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 67.43

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.50

CX Basic pKa:

CX LogP: 3.60

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.47

References

1. Piotrowski DW..  (2012)  Mineralocorticoid receptor antagonists for the treatment of hypertension and diabetic nephropathy.,  55  (18): [PMID:22866979] [10.1021/jm300806c]

2. Martín-Martínez M, Pérez-Gordillo FL, Álvarez de la Rosa D, Rodríguez Y, Gerona-Navarro G, González-Muñiz R, Zhou MM..  (2017)  Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects.,  60  (7): [PMID:28051871] [10.1021/acs.jmedchem.6b01065]

Source

Source(1):

• Scientific Literature