ID: ALA5172594

Max Phase: Preclinical

Molecular Formula: C15H16N4O3

Molecular Weight: 300.32

Representations

Canonical SMILES:  COC(=O)c1ccc(-n2nc3c(c2N)CC(C)C(=O)N3)cc1

Standard InChI:  InChI=1S/C15H16N4O3/c1-8-7-11-12(16)19(18-13(11)17-14(8)20)10-5-3-9(4-6-10)15(21)22-2/h3-6,8H,7,16H2,1-2H3,(H,17,18,20)

Standard InChI Key:  LBMJPXOEEWILCO-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: 300.32

Molecular Weight (Monoisotopic): 300.1222

AlogP: 1.37

#Rotatable Bonds: 2

Polar Surface Area: 99.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 1.92

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.54

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