ID: ALA3343353

Max Phase: Preclinical

Molecular Formula: C10H8N2O2S

Molecular Weight: 220.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1c2c(cc3c4n(nc13)CCS4)OCO2

Standard InChI:  InChI=1S/C10H8N2O2S/c1-2-15-10-6-3-8-9(14-5-13-8)4-7(6)11-12(1)10/h3-4H,1-2,5H2

Standard InChI Key:  FKXVOMMOWFNETA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 220.25

Molecular Weight (Monoisotopic): 220.0306

AlogP: 1.87

#Rotatable Bonds: 0

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.48

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: -0.69

References

1. Roth A, Ott S, Farber KM, Palazzo TA, Conrad WE, Haddadin MJ, Tantillo DJ, Cross CE, Eiserich JP, Kurth MJ..  (2014)  Inhibition of myeloperoxidase: evaluation of 2H-indazoles and 1H-indazolones.,  22  (22): [PMID:25438766] [10.1016/j.bmc.2014.09.044]

2. Soubhye J, Chikh Alard I, Aldib I, Prévost M, Gelbcke M, De Carvalho A, Furtmüller PG, Obinger C, Flemmig J, Tadrent S, Meyer F, Rousseau A, Nève J, Mathieu V, Zouaoui Boudjeltia K, Dufrasne F, Van Antwerpen P..  (2017)  Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.,  60  (15): [PMID:28671460] [10.1021/acs.jmedchem.7b00285]

Source

Source(1):

• Scientific Literature