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(5R),(6E)-6-(5,6-dihydro-8H-imidazo[2,1-c][1,4]thiazin-2-ylmethylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid sodium salt ID: ALA211889
PubChem CID: 23674145
Max Phase: Preclinical
Molecular Formula: C13H10N3NaO3S2
Molecular Weight: 321.38
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
Standard InChI: InChI=1S/C13H11N3O3S2.Na/c17-11-8(12-16(11)9(5-21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7;/h3-5,12H,1-2,6H2,(H,18,19);/q;+1/p-1/b8-3+;/t12-;/m1./s1
Standard InChI Key: HHGFWQVGBHTXHX-COUKRICUSA-M
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
5.9828 -6.2433 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
5.4695 -8.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 -9.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 -7.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 -7.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8049 -8.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 -8.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1584 -8.2162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8897 -7.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0783 -7.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -8.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -7.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -8.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 -7.4916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 -7.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 -8.5732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 -6.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 -6.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 -5.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -6.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 -8.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 -9.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 6 2 0
2 3 1 0
5 4 1 0
4 2 2 0
5 6 1 0
5 10 1 0
6 7 1 0
7 8 1 0
8 9 1 0
11 12 1 0
12 14 1 0
13 11 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
13 17 1 0
12 18 2 0
19 20 1 0
19 21 2 0
15 19 1 0
9 10 1 0
11 22 2 0
22 2 1 0
13 23 1 6
M CHG 2 1 1 20 -1
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: 321.38Molecular Weight (Monoisotopic): 321.0242AlogP: 1.35#Rotatable Bonds: 2Polar Surface Area: 75.43Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.44CX Basic pKa: 5.00CX LogP: -1.36CX LogD: -3.27Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.65Np Likeness Score: -0.64
References 1. Venkatesan AM, Agarwal A, Abe T, Ushirogochi H, Yamamura I, Ado M, Tsuyoshi T, Dos Santos O, Gu Y, Sum FW, Li Z, Francisco G, Lin YI, Petersen PJ, Yang Y, Kumagai T, Weiss WJ, Shlaes DM, Knox JR, Mansour TS.. (2006) Structure-activity relationship of 6-methylidene penems bearing 6,5 bicyclic heterocycles as broad-spectrum beta-lactamase inhibitors: evidence for 1,4-thiazepine intermediates with C7 R stereochemistry by computational methods., 49 (15): [PMID:16854068 ] [10.1021/jm060021p ]