ID: ALA4098889
Chembl Id: CHEMBL4098889
PubChem CID: 137661386
Max Phase: Preclinical
Molecular Formula: C19H20N2O2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCn1c(=O)c2ccccc2c2c(C(N)=O)cccc21
Standard InChI: InChI=1S/C19H20N2O2/c1-2-3-6-12-21-16-11-7-10-15(18(20)22)17(16)13-8-4-5-9-14(13)19(21)23/h4-5,7-11H,2-3,6,12H2,1H3,(H2,20,22)
Standard InChI Key: CXFXMMJVHHLANR-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: 308.38 | Molecular Weight (Monoisotopic): 308.1525 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.66 |
| 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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