| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2323283
Max Phase: Preclinical
Molecular Formula: C26H37N3O2
Molecular Weight: 423.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCC(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C26H37N3O2/c30-24(18-26-15-21-12-22(16-26)14-23(13-21)17-26)27-7-6-25(31)29-10-8-28(9-11-29)19-20-4-2-1-3-5-20/h1-5,21-23H,6-19H2,(H,27,30)
Standard InChI Key: IBPSWCQXSBZPEJ-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 423.60 | Molecular Weight (Monoisotopic): 423.2886 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.02 | CX LogP: 2.66 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -1.18 |
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):