ID: ALA5206548

Max Phase: Preclinical

Molecular Formula: C17H13N5O

Molecular Weight: 303.32

Representations

Canonical SMILES:  c1cncc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1

Standard InChI:  InChI=1S/C17H13N5O/c1-2-14(10-18-8-1)23-13-5-3-12(4-6-13)22-17-15-7-9-19-16(15)20-11-21-17/h1-11H,(H2,19,20,21,22)

Standard InChI Key:  FPGAMDGKDCQFNH-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: 303.32

Molecular Weight (Monoisotopic): 303.1120

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 5.83

CX LogP: 2.83

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.27

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