(R)-3-(5,6-Dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-3-methyl-2,3-dihydrobenzo[b][1,4]oxathiine-7-carbonitrile

ID: ALA5178413

Chembl Id: CHEMBL5178413

PubChem CID: 168271750

Max Phase: Preclinical

Molecular Formula: C14H11N3O3S

Molecular Weight: 301.33

Names and Identifiers

Canonical SMILES:  C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C#N)ccc2S1

Standard InChI:  InChI=1S/C14H11N3O3S/c1-14(11-6-16-12(18)13(19)17-11)7-20-9-4-8(5-15)2-3-10(9)21-14/h2-4,6H,7H2,1H3,(H,16,18)(H,17,19)/t14-/m0/s1

Standard InChI Key:  RSGPIJJGDJMIFT-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5178413

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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: 301.33

Molecular Weight (Monoisotopic): 301.0521

AlogP: 1.33

#Rotatable Bonds: 1

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.81

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.45

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