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(5R),(6Z)-6-(7-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylmethylene)-7-oxo-4-thia-1-aza-bicyclo-[3.2.0]hept-2-ene-2-carboxylic acid sodium salt ID: ALA212478
PubChem CID: 23674147
Max Phase: Preclinical
Molecular Formula: C14H13N4NaO3S
Molecular Weight: 318.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc2C1.[Na+]
Standard InChI: InChI=1S/C14H14N4O3S.Na/c1-16-2-3-17-5-8(15-11(17)6-16)4-9-12(19)18-10(14(20)21)7-22-13(9)18;/h4-5,7,13H,2-3,6H2,1H3,(H,20,21);/q;+1/p-1/b9-4-;/t13-;/m1./s1
Standard InChI Key: XREVOTNYKGMPMS-FPJIVHIKSA-M
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
2.4155 -10.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 -9.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -11.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 -10.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -10.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -9.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -10.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -10.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -11.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -9.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -9.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -9.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 -9.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -8.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 -8.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -7.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 -8.3336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 -10.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7665 -7.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0155 -6.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 -9.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 -7.3292 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
7 10 1 0
2 5 2 0
1 2 1 0
3 1 2 0
3 4 1 0
4 5 1 0
4 9 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
16 17 1 0
13 17 1 0
13 14 1 0
12 18 2 0
11 12 1 0
11 19 2 0
12 14 1 0
20 21 1 0
20 22 2 0
15 20 1 0
13 11 1 0
14 15 1 0
15 16 2 0
19 1 1 0
13 23 1 6
M CHG 2 21 -1 24 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: 318.36Molecular Weight (Monoisotopic): 318.0787AlogP: 0.55#Rotatable Bonds: 2Polar Surface Area: 78.67Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.07CX Basic pKa: 7.95CX LogP: -3.14CX LogD: -3.22Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.63Np Likeness Score: -0.54
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 ]