ID: ALA4594302

Max Phase: Preclinical

Molecular Formula: C26H24N6O2

Molecular Weight: 452.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)COc1cccc(-c2ncc3c(Nc4ccc5[nH]ncc5c4)cccc3n2)c1

Standard InChI:  InChI=1S/C26H24N6O2/c1-16(2)29-25(33)15-34-20-6-3-5-17(12-20)26-27-14-21-23(7-4-8-24(21)31-26)30-19-9-10-22-18(11-19)13-28-32-22/h3-14,16,30H,15H2,1-2H3,(H,28,32)(H,29,33)

Standard InChI Key:  LMJPUXPTYLIRIY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.52

Molecular Weight (Monoisotopic): 452.1961

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 104.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa: 3.80

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.81

References

1. Martín-Cámara O, Cores Á, López-Alvarado P, Menéndez JC..  (2021)  Emerging targets in drug discovery against neurodegenerative diseases: Control of synapsis disfunction by the RhoA/ROCK pathway.,  225  [PMID:34388381] [10.1016/j.ejmech.2021.113742]

Source

Source(1):

• Scientific Literature