ID: ALA4635698

Max Phase: Preclinical

Molecular Formula: C32H35N5O2S2

Molecular Weight: 585.80

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C#CCSCC(NC(=O)CCCCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C32H35N5O2S2/c1-2-20-40-21-27(31(39)37-32-36-26-16-9-10-17-28(26)41-32)35-29(38)18-4-3-11-19-33-30-22-12-5-7-14-24(22)34-25-15-8-6-13-23(25)30/h1,5,7,9-10,12,14,16-17,27H,3-4,6,8,11,13,15,18-21H2,(H,33,34)(H,35,38)(H,36,37,39)

Standard InChI Key:  RXQWRHWXBHZTCU-UHFFFAOYSA-N

Associated Targets(non-human)

Acetylcholinesterase 657 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 585.80Molecular Weight (Monoisotopic): 585.2232AlogP: 6.19#Rotatable Bonds: 13
Polar Surface Area: 96.01Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.70CX Basic pKa: 8.92CX LogP: 4.79CX LogD: 4.61
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.13Np Likeness Score: -1.21

References

1. do Carmo Carreiras M, Ismaili L, Marco-Contelles J..  (2020)  Propargylamine-derived multi-target directed ligands for Alzheimer's disease therapy.,  30  (3): [PMID:31864798] [10.1016/j.bmcl.2019.126880]

Source