ID: ALA1190127

Max Phase: Preclinical

Molecular Formula: C39H40Cl2N4O2

Molecular Weight: 667.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3

Standard InChI:  InChI=1S/C39H40Cl2N4O2/c40-27-15-12-25(13-16-27)36-31-10-8-22-47-38(31)32-23-26(14-19-34(32)45-36)39(46)43-21-7-3-1-2-6-20-42-37-29-9-4-5-11-33(29)44-35-24-28(41)17-18-30(35)37/h12-19,23-24H,1-11,20-22H2,(H,42,44)(H,43,46)

Standard InChI Key:  SYACMZGTAWHUQF-UHFFFAOYSA-N

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: 667.68

Molecular Weight (Monoisotopic): 666.2528

AlogP: 9.75

#Rotatable Bonds: 11

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.09

CX LogP: 9.44

CX LogD: 8.70

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.79

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