ID: ALA3350461
Chembl Id: CHEMBL3350461
PubChem CID: 118718937
Max Phase: Preclinical
Molecular Formula: C19H25NO4
Molecular Weight: 331.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(c2ccccc2)C(C)N(C)CC1C(=O)OCC
Standard InChI: InChI=1S/C19H25NO4/c1-5-23-18(21)15-12-20(4)13(3)16(14-10-8-7-9-11-14)17(15)19(22)24-6-2/h7-11,13,15H,5-6,12H2,1-4H3
Standard InChI Key: IMEOMAXRJGQOQC-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: 331.41 | Molecular Weight (Monoisotopic): 331.1784 | AlogP: 2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.47 | CX LogP: 2.82 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.27 |
| 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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