ID: ALA5181249

Max Phase: Preclinical

Molecular Formula: C22H18ClN7O

Molecular Weight: 431.89

Representations

Canonical SMILES:  Clc1ccccc1Cn1cc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)nn1

Standard InChI:  InChI=1S/C22H18ClN7O/c23-20-4-2-1-3-15(20)11-30-12-17(28-29-30)13-31-18-7-5-16(6-8-18)27-22-19-9-10-24-21(19)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)

Standard InChI Key:  WZCFWUCDYIZRIS-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: 431.89

Molecular Weight (Monoisotopic): 431.1261

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 93.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 5.86

CX LogP: 4.57

CX LogD: 4.56

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.87

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