ID: ALA5207123

Max Phase: Preclinical

Molecular Formula: C22H22N2O3S

Molecular Weight: 394.50

Representations

Canonical SMILES:  CC(=O)c1ccc(N(Cc2ccccc2)c2ccc(NS(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C22H22N2O3S/c1-17(25)19-8-12-21(13-9-19)24(16-18-6-4-3-5-7-18)22-14-10-20(11-15-22)23-28(2,26)27/h3-15,23H,16H2,1-2H3

Standard InChI Key:  AIKDGINMOYKRNL-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: 394.50

Molecular Weight (Monoisotopic): 394.1351

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.33

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.05

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