ID: ALA5200613

Max Phase: Preclinical

Molecular Formula: C19H16N4O

Molecular Weight: 316.36

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3ccccc3)nc3[nH]nc(N)c23)cc1

Standard InChI:  InChI=1S/C19H16N4O/c1-24-14-9-7-12(8-10-14)15-11-16(13-5-3-2-4-6-13)21-19-17(15)18(20)22-23-19/h2-11H,1H3,(H3,20,21,22,23)

Standard InChI Key:  CMSQLHIUVNVBGZ-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: 316.36

Molecular Weight (Monoisotopic): 316.1324

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 76.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.53

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.67

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