ID: ALA5272491

Max Phase: Preclinical

Molecular Formula: C43H45ClN4O5

Molecular Weight: 733.31

Representations

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N/N=C1\c3cc(OC)c(OC)cc3CC1CC1CCN(Cc3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C43H45ClN4O5/c1-27-35(37-23-34(51-2)14-15-38(37)48(27)43(50)30-10-12-33(44)13-11-30)25-41(49)45-46-42-32(21-31-22-39(52-3)40(53-4)24-36(31)42)20-28-16-18-47(19-17-28)26-29-8-6-5-7-9-29/h5-15,22-24,28,32H,16-21,25-26H2,1-4H3,(H,45,49)/b46-42-

Standard InChI Key:  OTGGFKLZXIIMFI-WVVCCSDTSA-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: 733.31

Molecular Weight (Monoisotopic): 732.3078

AlogP: 7.86

#Rotatable Bonds: 11

Polar Surface Area: 94.39

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 9.24

CX LogP: 7.38

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: -0.68

References

1. Fang L, Shen S, Liu Q, Liu Z, Zhao J..  (2022)  Combination of NSAIDs with donepezil as multi-target directed ligands for the treatment of Alzheimer's disease.,  75  [PMID:36067929] [10.1016/j.bmcl.2022.128976]

Source

Source(1):

• Scientific Literature