ID: ALA5208636

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)nn(C)c3n2)cc1

Standard InChI:  InChI=1S/C21H20N4O2/c1-25-21-19(20(22)24-25)17(13-4-8-15(26-2)9-5-13)12-18(23-21)14-6-10-16(27-3)11-7-14/h4-12H,1-3H3,(H2,22,24)

Standard InChI Key:  UHEKXYCJWLZEKH-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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.80

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