N-(4-(4-Fluorophenyl)-2,2-dimethyl-3,4-dihydro-2H-benzo-[b][1,4]oxazin-7-yl)methanesulfonamide

ID: ALA5181278

Chembl Id: CHEMBL5181278

PubChem CID: 24744806

Max Phase: Preclinical

Molecular Formula: C17H19FN2O3S

Molecular Weight: 350.42

Names and Identifiers

Canonical SMILES:  CC1(C)CN(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2O1

Standard InChI:  InChI=1S/C17H19FN2O3S/c1-17(2)11-20(14-7-4-12(18)5-8-14)15-9-6-13(10-16(15)23-17)19-24(3,21)22/h4-10,19H,11H2,1-3H3

Standard InChI Key:  WPZPTJCDAZMPKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181278

   N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide

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

Calculated Properties

Molecular Weight: 350.42

Molecular Weight (Monoisotopic): 350.1100

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.76

CX Basic pKa: 0.10

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -1.33

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