ID: ALA1195130

Max Phase: Preclinical

Molecular Formula: C40H43ClN4O2

Molecular Weight: 647.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2

Standard InChI:  InChI=1S/C40H43ClN4O2/c41-29-18-19-31-36(26-29)44-34-15-7-6-13-30(34)39(31)43-23-9-2-1-8-22-42-37(46)21-17-27-16-20-35-33(25-27)40-32(14-10-24-47-40)38(45-35)28-11-4-3-5-12-28/h3-5,11-12,16,18-20,25-26H,1-2,6-10,13-15,17,21-24H2,(H,42,46)(H,43,44)

Standard InChI Key:  KLGKWPHPNYLNFS-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: 647.26

Molecular Weight (Monoisotopic): 646.3075

AlogP: 9.03

#Rotatable Bonds: 12

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: 8.10

CX LogP: 8.82

CX LogD: 8.07

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.70

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