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

ID: ALA5277188

Chembl Id: CHEMBL5277188

Max Phase: Preclinical

Molecular Formula: C17H19ClN4O3S

Molecular Weight: 394.88

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H19ClN4O3S/c18-14-3-1-13(2-4-14)17(20-23)22-11-9-21(10-12-22)15-5-7-16(8-6-15)26(19,24)25/h1-8,23H,9-12H2,(H2,19,24,25)/b20-17+

Standard InChI Key:  WOCYSDBHUJLEPT-LVZFUZTISA-N

Alternative Forms

1. Parent:

   

   ALA5277188

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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: 394.88

Molecular Weight (Monoisotopic): 394.0866

AlogP: 1.95

#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: 8.16

CX Basic pKa: 3.90

CX LogP: 2.38

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -1.47

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