| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278053
Max Phase: Preclinical
Molecular Formula: C25H27N5O
Molecular Weight: 413.53
Associated Items:
Representations
Canonical SMILES: O=C(CCN1CCCC1)Nc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2
Standard InChI: InChI=1S/C25H27N5O/c31-23(10-13-29-11-3-4-12-29)26-18-7-8-21-17(15-18)16-30-14-9-20-19-5-1-2-6-22(19)27-24(20)25(30)28-21/h1-2,5-8,15,27H,3-4,9-14,16H2,(H,26,31)
Standard InChI Key: LWYDBOHLFCMJNH-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.53 | Molecular Weight (Monoisotopic): 413.2216 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.73 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 9.41 | CX LogP: 3.06 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -0.93 |
References
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):