ID: ALA4080856
Chembl Id: CHEMBL4080856
PubChem CID: 137646408
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
Standard InChI: InChI=1S/C17H16N2O3/c1-22-9-8-19-15-7-6-11(16(18)20)10-14(15)12-4-2-3-5-13(12)17(19)21/h2-7,10H,8-9H2,1H3,(H2,18,20)
Standard InChI Key: WJDIRQUSKOQIRN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.23 |
| 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] |
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