3,4-Dihydro-2H-benzo[b][1,4,5]oxathiazepine-1,1-dioxide

ID: ALA4856558

Cas Number: 1799973-91-3

PubChem CID: 69470608

Max Phase: Preclinical

Molecular Formula: C8H9NO3S

Molecular Weight: 199.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)NCCOc2ccccc21

Standard InChI:  InChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2

Standard InChI Key:  OMLZQCAXQZDRQH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   36.5095  -11.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9317  -11.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.7202  -12.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2851  -11.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9948  -10.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9919   -9.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2833   -9.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5797   -9.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5771  -10.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9352   -9.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1306  -11.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1316   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7764  -10.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  8 10  1  0
  2 11  1  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856558

   3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepine 1,1-dioxide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 199.23

Molecular Weight (Monoisotopic): 199.0303

AlogP: 0.36

#Rotatable Bonds: ┄

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: ┄

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -0.71

References

1. Pallesen JS, Narayanan D, Tran KT, Solbak SMØ, Marseglia G, Sørensen LME, Høj LJ, Munafò F, Carmona RMC, Garcia AD, Desu HL, Brambilla R, Johansen TN, Popowicz GM, Sattler M, Gajhede M, Bach A..  (2021)  Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.,  64  (8.0): [PMID:33818106] [10.1021/acs.jmedchem.0c02094]

Source

Source(1):

• Scientific Literature