ID: ALA5190678

Max Phase: Preclinical

Molecular Formula: C11H9N5O

Molecular Weight: 227.23

Representations

Canonical SMILES:  Oc1ccc(Nc2ncnc3[nH]ncc23)cc1

Standard InChI:  InChI=1S/C11H9N5O/c17-8-3-1-7(2-4-8)15-10-9-5-14-16-11(9)13-6-12-10/h1-6,17H,(H2,12,13,14,15,16)

Standard InChI Key:  CYVMHRGKORJQSK-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: 227.23

Molecular Weight (Monoisotopic): 227.0807

AlogP: 1.80

#Rotatable Bonds: 2

Polar Surface Area: 86.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.01

CX Basic pKa: 3.14

CX LogP: 1.47

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -1.37

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