ID: ALA5282063

Max Phase: Preclinical

Molecular Formula: C31H44N2O3

Molecular Weight: 492.70

Representations

Canonical SMILES:  CCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1

Standard InChI:  InChI=1S/C31H44N2O3/c1-3-32(23-26-15-14-16-28(35)21-26)19-12-10-8-6-4-5-7-9-11-13-20-33-24-27(25-34)30-22-29(36-2)17-18-31(30)33/h14-18,21-22,24-25,35H,3-13,19-20,23H2,1-2H3

Standard InChI Key:  OESTWNDKVZPZBM-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: 492.70

Molecular Weight (Monoisotopic): 492.3352

AlogP: 7.59

#Rotatable Bonds: 18

Polar Surface Area: 54.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.68

CX Basic pKa: 8.91

CX LogP: 7.23

CX LogD: 6.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -0.87

References

1. Liu P, Cheng M, Guo J, Cao D, Luo J, Wan Y, Fang Y, Jin Y, Xie SS, Liu J..  (2023)  Dual functional antioxidant and butyrylcholinesterase inhibitors for the treatment of Alzheimer's disease: Design, synthesis and evaluation of novel melatonin-alkylbenzylamine hybrids.,  78  [PMID:36580744] [10.1016/j.bmc.2022.117146]

Source

Source(1):

• Scientific Literature