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3-(((5,6-dioxo-1,4-dihydropyrazin-2-yl)thio)methyl)benzonitrile ID: ALA5205206
PubChem CID: 166952010
Max Phase: Preclinical
Molecular Formula: C12H9N3O2S
Molecular Weight: 259.29
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1
Standard InChI: InChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)7-18-10-6-14-11(16)12(17)15-10/h1-4,6H,7H2,(H,14,16)(H,15,17)
Standard InChI Key: SXLRQXSTTHPTIM-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.4285 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -0.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -0.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -1.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 0.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 1 0
5 4 1 0
1 6 2 0
6 5 1 0
3 7 2 0
4 8 2 0
6 9 1 0
9 10 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
11 16 1 0
15 17 1 0
17 18 3 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 259.29Molecular Weight (Monoisotopic): 259.0415AlogP: 1.23#Rotatable Bonds: 3Polar Surface Area: 89.51Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.81CX Basic pKa: ┄CX LogP: 1.27CX LogD: 0.74Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.64Np Likeness Score: -1.48
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 ]