ID: ALA5283966

Max Phase: Preclinical

Molecular Formula: C8H8N2OS

Molecular Weight: 180.23

Representations

Canonical SMILES:  OCc1cc(-c2cccs2)[nH]n1

Standard InChI:  InChI=1S/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)

Standard InChI Key:  NDPYGRUIEXRXDO-UHFFFAOYSA-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: 180.23

Molecular Weight (Monoisotopic): 180.0357

AlogP: 1.63

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 1.51

CX LogP: 0.94

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.74

Np Likeness Score: -2.03

References

1. Wilkinson AJ, Ooi N, Finlayson J, Lee VE, Lyth D, Maskew KS, Newman R, Orr D, Ansell K, Birchall K, Canning P, Coombs P, Fusani L, McIver E, Pisco J, Ireland PM, Jenkins C, Norville IH, Southern SJ, Cowan R, Hall G, Kettleborough C, Savage VJ, Cooper IR..  (2023)  Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.,  90  [PMID:37187252] [10.1016/j.bmcl.2023.129331]

Source

Source(1):

• Scientific Literature