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Methyl 6-[(2-aminoethyl)thio]-6-deoxy-alpha-D-glucopyranoside ID: ALA4172838
PubChem CID: 145950768
Max Phase: Preclinical
Molecular Formula: C9H19NO5S
Molecular Weight: 253.32
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CO[C@H]1O[C@H](CSCCN)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H19NO5S/c1-14-9-8(13)7(12)6(11)5(15-9)4-16-3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
Standard InChI Key: LCXDXQFHBZYKPJ-ZEBDFXRSSA-N
Molfile:
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
7.8547 -3.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8547 -5.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -6.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -5.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -3.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 -4.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -5.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -3.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 -4.0007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5615 -4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -2.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 -2.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 1
6 1 1 6
7 2 1 6
8 3 1 1
9 4 1 6
11 12 1 0
1 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
M END Associated Targets(Human) 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: 253.32Molecular Weight (Monoisotopic): 253.0984AlogP: -1.87#Rotatable Bonds: 5Polar Surface Area: 105.17Molecular Species: BASEHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.22CX Basic pKa: 9.71CX LogP: -1.86CX LogD: -4.10Aromatic Rings: ┄Heavy Atoms: 16QED Weighted: 0.43Np Likeness Score: 1.48
References 1. Alencar N, Sola I, Linares M, Juárez-Jiménez J, Pont C, Viayna A, Vílchez D, Sampedro C, Abad P, Pérez-Benavente S, Lameira J, Bautista JM, Muñoz-Torrero D, Luque FJ.. (2018) First homology model of Plasmodium falciparum glucose-6-phosphate dehydrogenase: Discovery of selective substrate analog-based inhibitors as novel antimalarial agents., 146 [PMID:29407943 ] [10.1016/j.ejmech.2018.01.044 ] 2. Koperniku A, Garcia AA, Mochly-Rosen D.. (2022) Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation., 65 (6.0): [PMID:35239352 ] [10.1021/acs.jmedchem.1c01577 ]