ID: ALA584805

Max Phase: Preclinical

Molecular Formula: C4H4N2O2S

Molecular Weight: 144.15

Molecule Type: Small molecule

Representations

Synonyms (1): Thiobarbituric
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1CC(=O)NC(=S)N1

Standard InChI:  InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

Standard InChI Key:  RVBUGGBMJDPOST-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: 144.15

Molecular Weight (Monoisotopic): 143.9993

AlogP: -1.09

#Rotatable Bonds: 0

Polar Surface Area: 58.20

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.23

CX Basic pKa:

CX LogP: -0.38

CX LogD: -2.50

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.34

Np Likeness Score: -0.83

References

1. Yan Q, Cao R, Yi W, Chen Z, Wen H, Ma L, Song H..  (2009)  Inhibitory effects of 5-benzylidene barbiturate derivatives on mushroom tyrosinase and their antibacterial activities.,  44  (10): [PMID:19552984] [10.1016/j.ejmech.2009.05.023]

2. Chen Z, Cai D, Mou D, Yan Q, Sun Y, Pan W, Wan Y, Song H, Yi W..  (2014)  Design, synthesis and biological evaluation of hydroxy- or methoxy-substituted 5-benzylidene(thio) barbiturates as novel tyrosinase inhibitors.,  22  (13): [PMID:24857777] [10.1016/j.bmc.2014.04.060]

3.  (2015)  Bitter taste receptors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data