| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4087738
Max Phase: Preclinical
Molecular Formula: C18H22N2O2
Molecular Weight: 298.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(=O)c2c(c3cc(C(N)=O)ccc31)CCCC2
Standard InChI: InChI=1S/C18H22N2O2/c1-2-3-10-20-16-9-8-12(17(19)21)11-15(16)13-6-4-5-7-14(13)18(20)22/h8-9,11H,2-7,10H2,1H3,(H2,19,21)
Standard InChI Key: JNKLWIGXVPLHRG-UHFFFAOYSA-N
Associated Targets(Human)
Niemann-Pick C1 protein 18985 Activities
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: 298.39 | Molecular Weight (Monoisotopic): 298.1681 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.42 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.87 |
References
| 1. Fukuda H, Karaki F, Dodo K, Noguchi-Yachide T, Ishikawa M, Hashimoto Y, Ohgane K.. (2017) Phenanthridin-6-one derivatives as the first class of non-steroidal pharmacological chaperones for Niemann-Pick disease type C1 protein., 27 (12): [PMID:28465104] [10.1016/j.bmcl.2017.04.062] |
Source
Source(1):