ID: ALA5194841

Max Phase: Preclinical

Molecular Formula: C13H11ClN4

Molecular Weight: 258.71

Representations

Canonical SMILES:  Clc1ccc(CNc2ncnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C13H11ClN4/c14-10-3-1-9(2-4-10)7-16-13-11-5-6-15-12(11)17-8-18-13/h1-6,8H,7H2,(H2,15,16,17,18)

Standard InChI Key:  LWMXJVWTZCUNFT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 258.71

Molecular Weight (Monoisotopic): 258.0672

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa: 6.60

CX LogP: 2.91

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.27

References

1. 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(1):

• Scientific Literature