ID: ALA5290662

Max Phase: Preclinical

Molecular Formula: C17H15N3O3S

Molecular Weight: 341.39

Representations

Canonical SMILES:  Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N

Standard InChI:  InChI=1S/C17H15N3O3S/c1-11-6-2-5-9-14(11)19-20-15-10-16(24(21,22)23)12-7-3-4-8-13(12)17(15)18/h2-10H,18H2,1H3,(H,21,22,23)/b20-19+

Standard InChI Key:  PIWJSAOBFMHEAW-FMQUCBEESA-N

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

Properties

Molecular Weight: 341.39

Molecular Weight (Monoisotopic): 341.0834

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 105.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.03

CX Basic pKa: 0.34

CX LogP: 2.43

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -0.42

References

1. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y..  (2022)  Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers.,  241  [PMID:35939992] [10.1016/j.ejmech.2022.114650]

Source

Source(1):

• Scientific Literature