ID: ALA5197753

Max Phase: Preclinical

Molecular Formula: C13H12N4O

Molecular Weight: 240.27

Representations

Canonical SMILES:  Oc1ccc(CNc2ncnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C13H12N4O/c18-10-3-1-9(2-4-10)7-15-13-11-5-6-14-12(11)16-8-17-13/h1-6,8,18H,7H2,(H2,14,15,16,17)

Standard InChI Key:  GQNUGNULMULJLY-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: 240.27

Molecular Weight (Monoisotopic): 240.1011

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa: 6.60

CX LogP: 2.00

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.61

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