ID: ALA5191961

Max Phase: Preclinical

Molecular Formula: C17H22N2O2S

Molecular Weight: 318.44

Representations

Canonical SMILES:  CN(C)S(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C17H22N2O2S/c1-17(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)18-22(20,21)19(3)4/h5-13,18H,1-4H3

Standard InChI Key:  JIJIIPYEAFOKPQ-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: 318.44

Molecular Weight (Monoisotopic): 318.1402

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.15

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