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

ID: ALA5283776

Chembl Id: CHEMBL5283776

Max Phase: Preclinical

Molecular Formula: C18H22N4O4S

Molecular Weight: 390.46

Names and Identifiers

Canonical SMILES:  COc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

Standard InChI:  InChI=1S/C18H22N4O4S/c1-26-16-6-2-14(3-7-16)18(20-23)22-12-10-21(11-13-22)15-4-8-17(9-5-15)27(19,24)25/h2-9,23H,10-13H2,1H3,(H2,19,24,25)/b20-18+

Standard InChI Key:  MMEGVAXNSOBAQE-CZIZESTLSA-N

Alternative Forms

1. Parent:

   

   ALA5283776

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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: 390.46

Molecular Weight (Monoisotopic): 390.1362

AlogP: 1.30

#Rotatable Bonds: 4

Polar Surface Area: 108.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.82

CX Basic pKa: 4.37

CX LogP: 1.62

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.22

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