ID: ALA4795521

Max Phase: Preclinical

Molecular Formula: C14H13N5OS

Molecular Weight: 299.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(CSc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C14H13N5OS/c1-9(20)19-11-4-2-10(3-5-11)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)

Standard InChI Key:  UKUPYSXYFOCZBO-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: 299.36

Molecular Weight (Monoisotopic): 299.0841

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa: 3.54

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.58

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