| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2323040
Max Phase: Preclinical
Molecular Formula: C26H36N2O2
Molecular Weight: 408.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C26H36N2O2/c29-24(17-26-14-21-11-22(15-26)13-23(12-21)16-26)27-18-25(30)28-8-6-20(7-9-28)10-19-4-2-1-3-5-19/h1-5,20-23H,6-18H2,(H,27,29)
Standard InChI Key: QZDGTFNTXVLBQQ-UHFFFAOYSA-N
Associated Targets(non-human)
Niemann-Pick C1 protein 5 Activities
Ebolavirus 617 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: Small molecule | 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: 408.59 | Molecular Weight (Monoisotopic): 408.2777 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -0.83 |
References
| 1. Lee K, Ren T, Côté M, Gholamreza B, Misasi J, Bruchez A, Cunningham J.. (2013) Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe., 4 (2): [PMID:23526644] [10.1021/ml300370k] |
Source
Source(1):