3-(2-(hydroxymethyl)pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

ID: ALA5277681

Chembl Id: CHEMBL5277681

Max Phase: Preclinical

Molecular Formula: C13H12N6O3S

Molecular Weight: 332.35

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cccc(-c2ccnc(CO)c2)c1-c1nn[nH]n1

Standard InChI:  InChI=1S/C13H12N6O3S/c14-23(21,22)11-3-1-2-10(12(11)13-16-18-19-17-13)8-4-5-15-9(6-8)7-20/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)

Standard InChI Key:  DOSDOLFANUSZOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277681

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.35

Molecular Weight (Monoisotopic): 332.0692

AlogP: 0.07

#Rotatable Bonds: 4

Polar Surface Area: 147.74

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.50

CX Basic pKa: 4.19

CX LogP: 0.28

CX LogD: -0.95

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.16

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]

Source

Source(1):

• Scientific Literature