| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4075732
Max Phase: Preclinical
Molecular Formula: C18H19N3O2
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(=O)c2ccccc2c2cc(NC(N)=O)ccc21
Standard InChI: InChI=1S/C18H19N3O2/c1-2-3-10-21-16-9-8-12(20-18(19)23)11-15(16)13-6-4-5-7-14(13)17(21)22/h4-9,11H,2-3,10H2,1H3,(H3,19,20,23)
Standard InChI Key: XEQKCMSUBLAGNZ-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: 309.37 | Molecular Weight (Monoisotopic): 309.1477 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.41 |
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):