4-(4-((hydroxyimino)(phenyl)methyl)piperazin-1-yl)benzenesulfonamide

ID: ALA5286072

Chembl Id: CHEMBL5286072

Max Phase: Preclinical

Molecular Formula: C17H20N4O3S

Molecular Weight: 360.44

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C17H20N4O3S/c18-25(23,24)16-8-6-15(7-9-16)20-10-12-21(13-11-20)17(19-22)14-4-2-1-3-5-14/h1-9,22H,10-13H2,(H2,18,23,24)/b19-17+

Standard InChI Key:  NHBYSWSQAAJYDR-HTXNQAPBSA-N

Alternative Forms

1. Parent:

   

   ALA5286072

   ---

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: 360.44

Molecular Weight (Monoisotopic): 360.1256

AlogP: 1.29

#Rotatable Bonds: 3

Polar Surface Area: 99.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.69

CX Basic pKa: 4.06

CX LogP: 1.77

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -1.29

References

1. Peerzada MN, Vullo D, Paoletti N, Bonardi A, Gratteri P, Supuran CT, Azam A..  (2023)  Discovery of Novel Hydroxyimine-Tethered Benzenesulfonamides as Potential Human Carbonic Anhydrase IX/XII Inhibitors.,  14  (6): [PMID:37312840] [10.1021/acsmedchemlett.3c00094]

Source

Source(1):

• Scientific Literature