ID: ALA5187276

Max Phase: Preclinical

Molecular Formula: C13H10Cl2N4O

Molecular Weight: 309.16

Representations

Canonical SMILES:  Cn1nc2[nH]c(=O)c(-c3c(Cl)cccc3Cl)cc2c1N

Standard InChI:  InChI=1S/C13H10Cl2N4O/c1-19-11(16)7-5-6(13(20)17-12(7)18-19)10-8(14)3-2-4-9(10)15/h2-5H,16H2,1H3,(H,17,18,20)

Standard InChI Key:  SCPLWEIGLJKPMN-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: 309.16

Molecular Weight (Monoisotopic): 308.0232

AlogP: 2.82

#Rotatable Bonds: 1

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: 11.06

CX Basic pKa: 0.58

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.89

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