ID: ALA5173089

Max Phase: Preclinical

Molecular Formula: C15H17NO2S

Molecular Weight: 275.37

Representations

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

Standard InChI:  InChI=1S/C15H17NO2S/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)

Standard InChI Key:  QBJYMGGJTWWDSO-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: 275.37

Molecular Weight (Monoisotopic): 275.0980

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -1.04

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