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

ID: ALA5268412

Chembl Id: CHEMBL5268412

Max Phase: Preclinical

Molecular Formula: C17H20N4O4S

Molecular Weight: 376.44

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(O)cc3)CC2)cc1

Standard InChI:  InChI=1S/C17H20N4O4S/c18-26(24,25)16-7-3-14(4-8-16)20-9-11-21(12-10-20)17(19-23)13-1-5-15(22)6-2-13/h1-8,22-23H,9-12H2,(H2,18,24,25)/b19-17+

Standard InChI Key:  OGXFNEAZYVDSMA-HTXNQAPBSA-N

Alternative Forms

1. Parent:

   

   ALA5268412

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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: 376.44

Molecular Weight (Monoisotopic): 376.1205

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 119.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: 4.39

CX LogP: 1.47

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: -1.05

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