ID: ALA1270236

Max Phase: Preclinical

Molecular Formula: C28H33BrN2O4

Molecular Weight: 461.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OCCCNC1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]

Standard InChI:  InChI=1S/C28H33N2O4.BrH/c1-31-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-12-30(24)17-23(19)28(25)32-13-5-11-29-21-6-3-2-4-7-21;/h8-9,14-17,21,29H,2-7,10-13,18H2,1H3;1H/q+1;/p-1

Standard InChI Key:  KDYGYKZZNOIMHL-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: 461.58

Molecular Weight (Monoisotopic): 461.2435

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 52.83

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.52

CX LogP: 0.21

CX LogD: -2.66

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 0.79

References

1. Huang L, Luo Z, He F, Shi A, Qin F, Li X..  (2010)  Berberine derivatives, with substituted amino groups linked at the 9-position, as inhibitors of acetylcholinesterase/butyrylcholinesterase.,  20  (22): [PMID:20880702] [10.1016/j.bmcl.2010.09.013]

Source

Source(1):

• Scientific Literature