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(5R,6Z)-7-oxo-6-{[5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)]methylene}-7oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid sodium salt ID: ALA211143
PubChem CID: 23673798
Max Phase: Preclinical
Molecular Formula: C20H16N3NaO3S2
Molecular Weight: 411.51
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\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12.[Na+]
Standard InChI: InChI=1S/C20H17N3O3S2.Na/c24-18-15(19-23(18)16(11-27-19)20(25)26)7-14-6-13-10-22(5-3-17(13)28-14)9-12-2-1-4-21-8-12;/h1-2,4,6-8,11,19H,3,5,9-10H2,(H,25,26);/q;+1/p-1/b15-7-;/t19-;/m1./s1
Standard InChI Key: SQIIBGAETATCOD-KFLCVYELSA-M
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
6.7667 0.9708 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
9.8730 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6745 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6774 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4789 -0.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5407 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7773 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2439 0.4997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.3795 -1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4445 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2442 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9707 0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2197 2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6197 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 -1.0100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1218 -2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3425 -2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3597 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6566 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 -2.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6222 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -0.7622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15 18 1 0
5 6 1 0
6 7 2 0
14 15 1 0
17 16 1 0
16 14 2 0
17 18 2 0
7 8 1 0
4 8 1 0
4 5 1 0
3 9 2 0
2 3 1 0
2 10 2 0
17 22 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
3 5 1 0
24 25 2 0
11 12 1 0
25 26 1 0
11 13 2 0
26 27 2 0
6 11 1 0
27 28 1 0
4 2 1 0
28 29 2 0
29 24 1 0
10 14 1 0
4 30 1 6
M CHG 2 1 1 12 -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: 411.51Molecular Weight (Monoisotopic): 411.0711AlogP: 2.93#Rotatable Bonds: 4Polar Surface Area: 73.74Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.45CX Basic pKa: 6.96CX LogP: -0.74CX LogD: -1.16Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.62Np Likeness Score: -1.04
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 ]