ID: ALA4778242

Max Phase: Preclinical

Molecular Formula: C13H12N4S2

Molecular Weight: 288.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CSc1ccc(CSc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C13H12N4S2/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

Standard InChI Key:  CKQGHSFGJJURHZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.40

Molecular Weight (Monoisotopic): 288.0503

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa: 3.54

CX LogP: 3.18

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.54

References

1. Rojas-Prats E,Martinez-Gonzalez L,Gonzalo-Consuegra C,Liachko NF,Perez C,Ramírez D,Kraemer BC,Martin-Requero Á,Perez DI,Gil C,de Lago E,Martinez A.  (2021)  Targeting nuclear protein TDP-43 by cell division cycle kinase 7 inhibitors: A new therapeutic approach for amyotrophic lateral sclerosis.,  210  [PMID:33139113] [10.1016/j.ejmech.2020.112968]

Source

Source(1):

• Scientific Literature