2-chloro-4-(((5,6-dioxo-1,4-dihydropyrazin-2-yl)methyl)thio)benzonitrile

ID: ALA5190430

Chembl Id: CHEMBL5190430

PubChem CID: 166951584

Max Phase: Preclinical

Molecular Formula: C12H8ClN3O2S

Molecular Weight: 293.74

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1Cl

Standard InChI:  InChI=1S/C12H8ClN3O2S/c13-10-3-9(2-1-7(10)4-14)19-6-8-5-15-11(17)12(18)16-8/h1-3,5H,6H2,(H,15,17)(H,16,18)

Standard InChI Key:  WVDABMRVUVJJDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190430

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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: 293.74

Molecular Weight (Monoisotopic): 293.0026

AlogP: 1.88

#Rotatable Bonds: 3

Polar Surface Area: 89.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.10

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 0.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.70

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