N-hydroxy-2-((2,4,6-trimethyl-N-(3-nitrophenyl)phenyl)sulfonamido)acetamide

ID: ALA5197943

Chembl Id: CHEMBL5197943

PubChem CID: 168289003

Max Phase: Preclinical

Molecular Formula: C17H19N3O6S

Molecular Weight: 393.42

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N(CC(=O)NO)c2cccc([N+](=O)[O-])c2)c(C)c1

Standard InChI:  InChI=1S/C17H19N3O6S/c1-11-7-12(2)17(13(3)8-11)27(25,26)19(10-16(21)18-22)14-5-4-6-15(9-14)20(23)24/h4-9,22H,10H2,1-3H3,(H,18,21)

Standard InChI Key:  YHMXFDVOKIEIPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197943

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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: 393.42

Molecular Weight (Monoisotopic): 393.0995

AlogP: 2.22

#Rotatable Bonds: 6

Polar Surface Area: 129.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.72

References

1. Song WQ, Liu ML, Yuan LC, Li SY, Wang YN, Xiao ZP, Zhu HL..  (2022)  Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.,  78  [PMID:36332883] [10.1016/j.bmcl.2022.129043]

Source

Source(1):

• Scientific Literature