| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103092
Max Phase: Preclinical
Molecular Formula: C22H24N2O2
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(=O)c2ccccc2c2cc(C(=O)N3CCCC3)ccc21
Standard InChI: InChI=1S/C22H24N2O2/c1-2-3-14-24-20-11-10-16(21(25)23-12-6-7-13-23)15-19(20)17-8-4-5-9-18(17)22(24)26/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3
Standard InChI Key: XVALWEVGGJNGDB-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: 348.45 | Molecular Weight (Monoisotopic): 348.1838 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.22 |
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):