ID: ALA5268927

Max Phase: Preclinical

Molecular Formula: C25H25BrN4O3

Molecular Weight: 509.40

Representations

Canonical SMILES:  Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1

Standard InChI:  InChI=1S/C25H25BrN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3

Standard InChI Key:  NHNZJVAEHOCOHY-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: 509.40

Molecular Weight (Monoisotopic): 508.1110

AlogP: 5.75

#Rotatable Bonds: 7

Polar Surface Area: 77.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.96

CX LogP: 4.65

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.93

References

1. Wang Y, Xiong B, Lin H, Li Q, Yang H, Qiao Y, Li Q, Xu Z, Lyu W, Qu W, Liu W, Chen Y, Feng F, Sun H..  (2022)  Design, synthesis and evaluation of fused hybrids with acetylcholinesterase inhibiting and Nrf2 activating functions for Alzheimer's disease.,  244  [PMID:36223681] [10.1016/j.ejmech.2022.114806]

Source

Source(1):

• Scientific Literature