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

ID: ALA5288058

Chembl Id: CHEMBL5288058

Max Phase: Preclinical

Molecular Formula: C16H19N5O3S

Molecular Weight: 361.43

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccncc3)CC2)cc1

Standard InChI:  InChI=1S/C16H19N5O3S/c17-25(23,24)15-3-1-14(2-4-15)20-9-11-21(12-10-20)16(19-22)13-5-7-18-8-6-13/h1-8,22H,9-12H2,(H2,17,23,24)/b19-16+

Standard InChI Key:  OKWAUYUTKHCUHK-KNTRCKAVSA-N

Alternative Forms

1. Parent:

   

   ALA5288058

   ---

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: 361.43

Molecular Weight (Monoisotopic): 361.1209

AlogP: 0.69

#Rotatable Bonds: 3

Polar Surface Area: 112.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: 3.36

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -1.45

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