ID: ALA5270722

Max Phase: Preclinical

Molecular Formula: C29H40N2O3

Molecular Weight: 464.65

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C29H40N2O3/c1-30(21-24-13-12-14-26(33)19-24)17-10-8-6-4-2-3-5-7-9-11-18-31-22-25(23-32)28-20-27(34)15-16-29(28)31/h12-16,19-20,22-23,33-34H,2-11,17-18,21H2,1H3

Standard InChI Key:  FSMMMQWAIKAMQM-UHFFFAOYSA-N

Associated Targets(Human)

Acetylcholinesterase 18204 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Butyrylcholinesterase 7174 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Acetylcholinesterase 12221 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cholinesterase 8742 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PC-12 7051 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BV-2 3710 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 464.65Molecular Weight (Monoisotopic): 464.3039AlogP: 6.90#Rotatable Bonds: 16
Polar Surface Area: 65.70Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.14CX Basic pKa: 8.59CX LogP: 6.63CX LogD: 5.78
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.18Np Likeness Score: -0.71

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