ID: ALA1194487

Max Phase: Preclinical

Molecular Formula: C42H47ClN4O2

Molecular Weight: 675.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2

Standard InChI:  InChI=1S/C42H47ClN4O2/c43-31-20-21-33-38(28-31)46-36-17-9-8-15-32(36)41(33)45-25-11-4-2-1-3-10-24-44-39(48)23-19-29-18-22-37-35(27-29)42-34(16-12-26-49-42)40(47-37)30-13-6-5-7-14-30/h5-7,13-14,18,20-22,27-28H,1-4,8-12,15-17,19,23-26H2,(H,44,48)(H,45,46)

Standard InChI Key:  XPNGWXVMPJPEMO-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: 675.32

Molecular Weight (Monoisotopic): 674.3388

AlogP: 9.81

#Rotatable Bonds: 14

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: 9.71

CX LogD: 8.96

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.67

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