ID: ALA4437765

Max Phase: Preclinical

Molecular Formula: C19H15N3O5S

Molecular Weight: 397.41

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C19H15N3O5S/c23-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)20-21-28(26,27)18-12-8-16(9-13-18)22(24)25/h1-13,21,23H/b20-19+

Standard InChI Key:  IABGABHQOYYTAP-FMQUCBEESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 397.41

Molecular Weight (Monoisotopic): 397.0732

AlogP: 3.03

#Rotatable Bonds: 6

Polar Surface Area: 121.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -1.00

References

1. Arshia, Begum F, Almandil NB, Lodhi MA, Khan KM, Hameed A, Perveen S..  (2019)  Synthesis and urease inhibitory potential of benzophenone sulfonamide hybrid in vitro and in silico.,  27  (6): [PMID:30738655] [10.1016/j.bmc.2019.01.043]

2. Yang W, Feng Q, Peng Z, Wang G..  (2022)  An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking.,  234  [PMID:35305460] [10.1016/j.ejmech.2022.114273]

Source

Source(1):

• Scientific Literature