ID: ALA1270024

Max Phase: Preclinical

Molecular Formula: C26H29BrN2O4

Molecular Weight: 433.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]

Standard InChI:  InChI=1S/C26H29N2O4.BrH/c1-29-23-6-5-18-13-22-20-15-25-24(31-17-32-25)14-19(20)7-10-28(22)16-21(18)26(23)30-12-11-27-8-3-2-4-9-27;/h5-6,13-16H,2-4,7-12,17H2,1H3;1H/q+1;/p-1

Standard InChI Key:  PXUUTQLJADOVEH-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: 433.53

Molecular Weight (Monoisotopic): 433.2122

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 44.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: -0.41

CX LogD: -1.44

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 0.57

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