ID: ALA5276338

Max Phase: Preclinical

Molecular Formula: C37H48Cl3N3O2

Molecular Weight: 600.25

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2.Cl.Cl

Standard InChI:  InChI=1S/C37H46ClN3O2.2ClH/c1-23-13-25-18-29(14-23)36-33(19-25)40-32-22-30(38)5-6-31(32)37(36)39-9-4-10-41-11-7-24(8-12-41)15-26-16-27-20-34(42-2)35(43-3)21-28(27)17-26;;/h5-6,13,20-22,24-26,29H,4,7-12,14-19H2,1-3H3,(H,39,40);2*1H

Standard InChI Key:  PWGQVGWIWXJABE-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: 600.25

Molecular Weight (Monoisotopic): 599.3279

AlogP: 8.22

#Rotatable Bonds: 9

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: 9.49

CX LogP: 7.23

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -0.28

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]

2. 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