ID: ALA1864199

Max Phase: Preclinical

Molecular Formula: C12H9N3S

Molecular Weight: 227.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Nc2ncnc3sccc23)cc1

Standard InChI:  InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)15-11-10-6-7-16-12(10)14-8-13-11/h1-8H,(H,13,14,15)

Standard InChI Key:  RJMJJGAUIDTGFD-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: 227.29

Molecular Weight (Monoisotopic): 227.0517

AlogP: 3.43

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.21

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -2.15

References

1. PubChem BioAssay data set, 

2. Nozal V, Martínez-González L, Gomez-Almeria M, Gonzalo-Consuegra C, Santana P, Chaikuad A, Pérez-Cuevas E, Knapp S, Lietha D, Ramírez D, Petralla S, Monti B, Gil C, Martín-Requero A, Palomo V, de Lago E, Martinez A, Martinez A..  (2022)  TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.,  65  (2.0): [PMID:34978799] [10.1021/acs.jmedchem.1c01942]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays