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2-Amino-8-((2-(4-fluorophenyl)-2-oxoethyl)thio)-1Hpurin-6(7H)-one ID: ALA3233205
PubChem CID: 135526727
Max Phase: Preclinical
Molecular Formula: C13H10FN5O2S
Molecular Weight: 319.32
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C13H10FN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)
Standard InChI Key: ZLERBGHZYPNJLP-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
6.3302 -20.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 -21.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -22.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5529 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -22.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -21.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -20.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5529 -21.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -19.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 -21.5209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0323 -20.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8537 -20.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2624 -20.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8537 -19.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0837 -18.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0837 -20.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2623 -18.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4924 -19.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5006 -17.9778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2623 -21.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 -22.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
1 9 1 0
4 9 2 0
8 10 2 0
12 13 1 0
14 15 1 0
14 17 2 0
15 18 2 0
16 18 1 0
16 19 2 0
17 19 1 0
16 20 1 0
13 14 1 0
13 21 2 0
11 12 1 0
2 11 1 0
6 22 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 319.32Molecular Weight (Monoisotopic): 319.0539AlogP: 1.34#Rotatable Bonds: 4Polar Surface Area: 117.52Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.61CX Basic pKa: 0.57CX LogP: 1.27CX LogD: 0.66Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.49Np Likeness Score: -1.49
References 1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW.. (2014) The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase., 22 (7): [PMID:24613625 ] [10.1016/j.bmc.2014.02.022 ]