ID: ALA5209505

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Representations

Canonical SMILES:  Nc1c2cc(-c3ccccc3)c(=O)[nH]c2nn1-c1ccccc1

Standard InChI:  InChI=1S/C18H14N4O/c19-16-15-11-14(12-7-3-1-4-8-12)18(23)20-17(15)21-22(16)13-9-5-2-6-10-13/h1-11H,19H2,(H,20,21,23)

Standard InChI Key:  ICACQROPYCQEEW-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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.96

#Rotatable Bonds: 2

Polar Surface Area: 76.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.05

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.85

References

1. Bou-Petit E, Hümmer S, Alarcon H, Slobodnyuk K, Cano-Galietero M, Fuentes P, Guijarro PJ, Muñoz MJ, Suarez-Cabrera L, Santamaria A, Estrada-Tejedor R, Borrell JI, Ramón Y Cajal S..  (2022)  Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor.,  65  (8.0): [PMID:35417652] [10.1021/acs.jmedchem.1c01941]

Source

Source(1):

• Scientific Literature