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4-(4-(hydroxymethyl)phenyl)-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide ID: ALA5279683
Max Phase: Preclinical
Molecular Formula: C13H12N6O3S
Molecular Weight: 332.35
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
Standard InChI: InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)
Standard InChI Key: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
0.6572 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 0.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 1.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 1.9077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.9119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 2.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 1.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 2.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 -2.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 7 2 0
2 12 1 0
12 13 1 0
12 14 2 0
12 15 2 0
16 6 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
16 21 1 0
21 20 2 0
19 22 1 0
22 23 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 332.35Molecular Weight (Monoisotopic): 332.0692AlogP: 0.07#Rotatable Bonds: 4Polar Surface Area: 147.74Molecular Species: ACIDHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.33CX Basic pKa: ┄CX LogP: 0.91CX LogD: -0.58Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: -0.75
References 1. Mandal M, Xiao L, Pan W, Scapin G, Li G, Tang H, Yang SW, Pan J, Root Y, de Jesus RK, Yang C, Prosise W, Dayananth P, Mirza A, Therien AG, Young K, Flattery A, Garlisi C, Zhang R, Chu D, Sheth P, Chu I, Wu J, Markgraf C, Kim HY, Painter R, Mayhood TW, DiNunzio E, Wyss DF, Buevich AV, Fischmann T, Pasternak A, Dong S, Hicks JD, Villafania A, Liang L, Murgolo N, Black T, Hagmann WK, Tata J, Parmee ER, Weber AE, Su J, Tang H.. (2022) Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates., 65 (24.0): [PMID:36475645 ] [10.1021/acs.jmedchem.2c00766 ]