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

ID: ALA5171957

Chembl Id: CHEMBL5171957

PubChem CID: 24744175

Max Phase: Preclinical

Molecular Formula: C21H17FN2O4S

Molecular Weight: 412.44

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1

Standard InChI:  InChI=1S/C21H17FN2O4S/c1-29(26,27)23-16-9-12-18-19(13-16)28-20(14-5-3-2-4-6-14)21(25)24(18)17-10-7-15(22)8-11-17/h2-13,20,23H,1H3

Standard InChI Key:  ROEPZBMDDYZAQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171957

   N-[4-(4-fluorophenyl)-3-oxo-2-phenyl-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: 412.44

Molecular Weight (Monoisotopic): 412.0893

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.18

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