ID: ALA1522339

Max Phase: Preclinical

Molecular Formula: C5H8N2OS

Molecular Weight: 144.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1SC(N)=NC1=O

Standard InChI:  InChI=1S/C5H8N2OS/c1-2-3-4(8)7-5(6)9-3/h3H,2H2,1H3,(H2,6,7,8)

Standard InChI Key:  PSPSFWYKIZUQOO-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: 144.20

Molecular Weight (Monoisotopic): 144.0357

AlogP: 0.35

#Rotatable Bonds: 1

Polar Surface Area: 55.45

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.26

CX Basic pKa: 0.91

CX LogP: 0.43

CX LogD: -0.37

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.58

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

2. Meltzer-Mats E, Babai-Shani G, Pasternak L, Uritsky N, Getter T, Viskind O, Eckel J, Cerasi E, Senderowitz H, Sasson S, Gruzman A..  (2013)  Synthesis and mechanism of hypoglycemic activity of benzothiazole derivatives.,  56  (13): [PMID:23750537] [10.1021/jm4001488]

3.  (2018)  DNA2 inhibitors for cancer treatment, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data