ID: ALA1240786

Max Phase: Preclinical

Molecular Formula: C11H8ClN5

Molecular Weight: 245.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(Nc2ncnc3[nH]ncc23)cc1

Standard InChI:  InChI=1S/C11H8ClN5/c12-7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)

Standard InChI Key:  YWMOBFXAHDWFSP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 245.67

Molecular Weight (Monoisotopic): 245.0468

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa: 2.93

CX LogP: 2.38

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -2.07

References

1. Oyarzabal J, Zarich N, Albarran MI, Palacios I, Urbano-Cuadrado M, Mateos G, Reymundo I, Rabal O, Salgado A, Corrionero A, Fominaya J, Pastor J, Bischoff JR..  (2010)  Discovery of mitogen-activated protein kinase-interacting kinase 1 inhibitors by a comprehensive fragment-oriented virtual screening approach.,  53  (18): [PMID:20722422] [10.1021/jm1005513]

2. 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