| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267189
Max Phase: Preclinical
Molecular Formula: C26H26ClN5O
Molecular Weight: 459.98
Associated Items:
Representations
Canonical SMILES: CCCCn1c2cc(OCc3cn(Cc4ccccc4Cl)nn3)ccc2c2ccnc(C)c21
Standard InChI: InChI=1S/C26H26ClN5O/c1-3-4-13-32-25-14-21(9-10-22(25)23-11-12-28-18(2)26(23)32)33-17-20-16-31(30-29-20)15-19-7-5-6-8-24(19)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
Standard InChI Key: DYUMLJSVYXOUAV-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 459.98 | Molecular Weight (Monoisotopic): 459.1826 | AlogP: 6.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.04 | CX LogP: 5.58 | CX LogD: 5.56 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.32 |
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):