| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648566
Max Phase: Preclinical
Molecular Formula: C30H33N5O2S2
Molecular Weight: 559.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCSCC(NC(=O)CCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C30H33N5O2S2/c1-2-18-38-19-25(29(37)35-30-34-24-14-7-8-15-26(24)39-30)33-27(36)16-9-17-31-28-20-10-3-5-12-22(20)32-23-13-6-4-11-21(23)28/h2-3,5,7-8,10,12,14-15,25H,1,4,6,9,11,13,16-19H2,(H,31,32)(H,33,36)(H,34,35,37)
Standard InChI Key: ULHJELNCPNFINB-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 657 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 559.76 | Molecular Weight (Monoisotopic): 559.2076 | AlogP: 5.96 | #Rotatable Bonds: 12 |
| Polar Surface Area: 96.01 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.70 | CX Basic pKa: 8.92 | CX LogP: 4.40 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -1.14 |
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
Source(1):