(R)-5-(7-(Methylsulfonyl-2,3-dihydrobenzo[b][1,4]oxathiin-3-yl)-1,4-dihydropyrazine-2,3-dione

ID: ALA5174518

Chembl Id: CHEMBL5174518

PubChem CID: 166952030

Max Phase: Preclinical

Molecular Formula: C13H12N2O5S2

Molecular Weight: 340.38

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2

Standard InChI:  InChI=1S/C13H12N2O5S2/c1-22(18,19)7-2-3-10-9(4-7)20-6-11(21-10)8-5-14-12(16)13(17)15-8/h2-5,11H,6H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1

Standard InChI Key:  HQOMCABHWHMMRA-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA5174518

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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: 340.38

Molecular Weight (Monoisotopic): 340.0188

AlogP: 0.69

#Rotatable Bonds: 2

Polar Surface Area: 109.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.87

CX Basic pKa: ┄

CX LogP: -0.80

CX LogD: -1.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.97

References

1. Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM..  (2022)  Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.,  65  (9.0): [PMID:35482677] [10.1021/acs.jmedchem.2c00118]

Source

Source(1):

• Scientific Literature