2-((2,5-dichloro-N-(3-nitrophenyl)phenyl)sulfonamido)-N-hydroxyacetamide

ID: ALA5179062

Chembl Id: CHEMBL5179062

PubChem CID: 168277096

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O6S

Molecular Weight: 420.23

Names and Identifiers

Canonical SMILES:  O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO

Standard InChI:  InChI=1S/C14H11Cl2N3O6S/c15-9-4-5-12(16)13(6-9)26(24,25)18(8-14(20)17-21)10-2-1-3-11(7-10)19(22)23/h1-7,21H,8H2,(H,17,20)

Standard InChI Key:  JCFFBOGPJUBMHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179062

   ---

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: 420.23

Molecular Weight (Monoisotopic): 418.9746

AlogP: 2.60

#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: 2.50

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -2.18

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