ID: ALA5178965

Max Phase: Preclinical

Molecular Formula: C23H21N7O

Molecular Weight: 411.47

Representations

Canonical SMILES:  c1ccc(CCn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)cc1

Standard InChI:  InChI=1S/C23H21N7O/c1-2-4-17(5-3-1)11-13-30-14-19(28-29-30)15-31-20-8-6-18(7-9-20)27-23-21-10-12-24-22(21)25-16-26-23/h1-10,12,14,16H,11,13,15H2,(H2,24,25,26,27)

Standard InChI Key:  DYOGHWSUXKEXRT-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: 411.47

Molecular Weight (Monoisotopic): 411.1808

AlogP: 4.11

#Rotatable Bonds: 8

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: 4.26

CX LogD: 4.25

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.49

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