ID: ALA5196691

Max Phase: Preclinical

Molecular Formula: C15H16N6O

Molecular Weight: 296.33

Representations

Canonical SMILES:  c1nc(Nc2ccc(N3CCOCC3)cc2)c2cn[nH]c2n1

Standard InChI:  InChI=1S/C15H16N6O/c1-3-12(21-5-7-22-8-6-21)4-2-11(1)19-14-13-9-18-20-15(13)17-10-16-14/h1-4,9-10H,5-8H2,(H2,16,17,18,19,20)

Standard InChI Key:  UYNDKNDDTUBCDJ-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: 296.33

Molecular Weight (Monoisotopic): 296.1386

AlogP: 1.93

#Rotatable Bonds: 3

Polar Surface Area: 78.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa: 3.41

CX LogP: 1.66

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.13

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