ID: ALA5204869

Max Phase: Preclinical

Molecular Formula: C18H13ClN4O

Molecular Weight: 336.78

Representations

Canonical SMILES:  Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1

Standard InChI:  InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)

Standard InChI Key:  RWRSKMSFZCQDMQ-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: 336.78

Molecular Weight (Monoisotopic): 336.0778

AlogP: 5.15

#Rotatable Bonds: 4

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.54

CX Basic pKa: 5.81

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.06

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