ID: ALA3350462
Chembl Id: CHEMBL3350462
PubChem CID: 85424647
Max Phase: Preclinical
Molecular Formula: C17H23NO5
Molecular Weight: 321.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1C(C(=O)O)CN(C)C(C)C1(O)c1ccccc1
Standard InChI: InChI=1S/C17H23NO5/c1-4-23-16(21)14-13(15(19)20)10-18(3)11(2)17(14,22)12-8-6-5-7-9-12/h5-9,11,13-14,22H,4,10H2,1-3H3,(H,19,20)
Standard InChI Key: VRJCHXUIDSFBMX-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: 321.37 | Molecular Weight (Monoisotopic): 321.1576 | AlogP: 1.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.45 | CX Basic pKa: 8.37 | CX LogP: -1.43 | CX LogD: -1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 0.36 |
| 1. Héja L, Kovács I, Szárics E, Incze M, Temesváriné-Major E, Dörnyei G, Peredy-Kajtár M, Gács-Baitz E, Szántay C, Kardos J.. (2004) Novel secoergoline derivatives inhibit both GABA and glutamate uptake in rat brain homogenates: synthesis, in vitro pharmacology, and modeling., 47 (23): [PMID:15509161] [10.1021/jm040809c] |
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