ID: ALA1270025

Max Phase: Preclinical

Molecular Formula: C27H31BrN2O4

Molecular Weight: 447.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]

Standard InChI:  InChI=1S/C27H31N2O4.BrH/c1-30-24-7-6-19-14-23-21-16-26-25(32-18-33-26)15-20(21)8-12-29(23)17-22(19)27(24)31-13-5-11-28-9-3-2-4-10-28;/h6-7,14-17H,2-5,8-13,18H2,1H3;1H/q+1;/p-1

Standard InChI Key:  ILFHZMLKSSKRPL-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: 447.56

Molecular Weight (Monoisotopic): 447.2278

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 44.04

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.21

CX LogP: -0.35

CX LogD: -2.16

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 0.52

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