ID: ALA4786570

Max Phase: Preclinical

Molecular Formula: C13H11ClN4S

Molecular Weight: 290.78

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1ccccc1CCSc1ncnc2[nH]cnc12

Standard InChI:  InChI=1S/C13H11ClN4S/c14-10-4-2-1-3-9(10)5-6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)

Standard InChI Key:  AVPKCJXXCXFFFT-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: 290.78

Molecular Weight (Monoisotopic): 290.0393

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa: 3.59

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.52

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