ID: ALA4174929

Max Phase: Preclinical

Molecular Formula: C26H27BrN2

Molecular Weight: 367.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Br-]

Standard InChI:  InChI=1S/C26H27N2.BrH/c1-20-8-2-3-9-22(20)19-27-16-14-21(15-17-27)18-28-25-12-6-4-10-23(25)24-11-5-7-13-26(24)28;/h2-4,6,8-10,12,14-17H,5,7,11,13,18-19H2,1H3;1H/q+1;/p-1

Standard InChI Key:  SSBJSWJHACBREO-UHFFFAOYSA-M

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: 367.52

Molecular Weight (Monoisotopic): 367.2169

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.73

References

1. Ghobadian R, Mahdavi M, Nadri H, Moradi A, Edraki N, Akbarzadeh T, Sharifzadeh M, Bukhari SNA, Amini M..  (2018)  Novel tetrahydrocarbazole benzyl pyridine hybrids as potent and selective butryl cholinesterase inhibitors with neuroprotective and β-secretase inhibition activities.,  155  [PMID:29857276] [10.1016/j.ejmech.2018.05.031]

Source

Source(1):

• Scientific Literature