ID: ALA5091959

Max Phase: Preclinical

Molecular Formula: C25H29ClN4O

Molecular Weight: 436.99

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1ccc2c([nH]1)CCC(NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2

Standard InChI:  InChI=1S/C25H29ClN4O/c26-17-7-9-20-23(15-17)29-22-5-2-1-4-19(22)25(20)28-13-3-12-27-18-8-10-21-16(14-18)6-11-24(31)30-21/h6-7,9,11,15,18,27H,1-5,8,10,12-14H2,(H,28,29)(H,30,31)

Standard InChI Key:  BUAMEGRAPHLCJR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 436.99

Molecular Weight (Monoisotopic): 436.2030

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 69.81

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa: 10.18

CX LogP: 3.17

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.94

References

1. Ip FCF, Fu G, Yang F, Kang F, Sun P, Ling CY, Cheung K, Xie F, Hu Y, Fu L, Ip NY..  (2021)  A tacrine-tetrahydroquinoline heterodimer potently inhibits acetylcholinesterase activity and enhances neurotransmission in mice.,  226  [PMID:34530383] [10.1016/j.ejmech.2021.113827]

Source

Source(1):

• Scientific Literature