| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4081569
Max Phase: Preclinical
Molecular Formula: C20H22N2O2
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
Standard InChI: InChI=1S/C20H22N2O2/c1-2-3-4-7-12-22-18-11-10-14(19(21)23)13-17(18)15-8-5-6-9-16(15)20(22)24/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,21,23)
Standard InChI Key: IMRDLCWJUJKLSB-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: 322.41 | Molecular Weight (Monoisotopic): 322.1681 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| 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: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -0.86 |
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):