ID: ALA4449273

Max Phase: Preclinical

Molecular Formula: C26H28N2O3

Molecular Weight: 416.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCNC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12

Standard InChI:  InChI=1S/C26H28N2O3/c1-2-3-4-5-10-15-27-25(31)26-18-13-8-6-11-16(18)20(17-12-7-9-14-19(17)26)21-22(26)24(30)28-23(21)29/h6-9,11-14,20-22H,2-5,10,15H2,1H3,(H,27,31)(H,28,29,30)

Standard InChI Key:  UPMMVZTYVHPJGZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.52

Molecular Weight (Monoisotopic): 416.2100

AlogP: 3.41

#Rotatable Bonds: 7

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: 0.03

References

1. Bisi A, Arribas RL, Micucci M, Budriesi R, Feoli A, Castellano S, Belluti F, Gobbi S, de Los Rios C, Rampa A..  (2019)  Polycyclic maleimide-based derivatives as first dual modulators of neuronal calcium channels and GSK-3β for Alzheimer's disease treatment.,  163  [PMID:30530190] [10.1016/j.ejmech.2018.12.003]

Source

Source(1):

• Scientific Literature