ID: ALA1270132

Max Phase: Preclinical

Molecular Formula: C26H29BrN2O5

Molecular Weight: 449.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OCCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]

Standard InChI:  InChI=1S/C26H29N2O5.BrH/c1-29-23-4-3-18-13-22-20-15-25-24(32-17-33-25)14-19(20)5-7-28(22)16-21(18)26(23)31-10-2-6-27-8-11-30-12-9-27;/h3-4,13-16H,2,5-12,17H2,1H3;1H/q+1;/p-1

Standard InChI Key:  XFHALGSKHOYJIY-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: 449.53

Molecular Weight (Monoisotopic): 449.2071

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 53.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.01

CX LogP: -1.42

CX LogD: -1.57

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 0.37

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