ID: ALA5290959

Max Phase: Preclinical

Molecular Formula: C36H46Cl3N3O2

Molecular Weight: 586.22

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2.Cl.Cl

Standard InChI:  InChI=1S/C36H44ClN3O2.2ClH/c1-22-12-24-17-28(13-22)35-32(18-24)39-31-21-29(37)4-5-30(31)36(35)38-8-11-40-9-6-23(7-10-40)14-25-15-26-19-33(41-2)34(42-3)20-27(26)16-25;;/h4-5,12,19-21,23-25,28H,6-11,13-18H2,1-3H3,(H,38,39);2*1H

Standard InChI Key:  KMDAIZGMJHSFHP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 586.22

Molecular Weight (Monoisotopic): 585.3122

AlogP: 7.83

#Rotatable Bonds: 8

Polar Surface Area: 46.62

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 7.17

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.29

References

1. Ferreira JPS, Albuquerque HMT, Cardoso SM, Silva AMS, Silva VLM..  (2021)  Dual-target compounds for Alzheimer's disease: Natural and synthetic AChE and BACE-1 dual-inhibitors and their structure-activity relationship (SAR).,  221  [PMID:33984802] [10.1016/j.ejmech.2021.113492]

Source

Source(1):

• Scientific Literature