ID: ALA5201004

Max Phase: Preclinical

Molecular Formula: C16H19NO2S

Molecular Weight: 289.40

Representations

Canonical SMILES:  CC(C)(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C16H19NO2S/c1-16(2,13-7-5-4-6-8-13)14-9-11-15(12-10-14)17-20(3,18)19/h4-12,17H,1-3H3

Standard InChI Key:  PXXWACMKUYEVOD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 289.40

Molecular Weight (Monoisotopic): 289.1136

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -1.12

References

1. Iijima T, Katoh M, Takedomi K, Yamamoto Y, Akatsuka H, Shirata N, Nishi A, Takakuwa M, Watanabe Y, Munakata H, Koyama N, Ikeda T, Iguchi T, Kato H, Kikkawa K, Kawaguchi T..  (2022)  Discovery of Apararenone (MT-3995) as a Highly Selective, Potent, and Novel Nonsteroidal Mineralocorticoid Receptor Antagonist.,  65  (12.0): [PMID:35652647] [10.1021/acs.jmedchem.2c00402]

Source

Source(1):

• Scientific Literature