ID: ALA3350460
Chembl Id: CHEMBL3350460
PubChem CID: 75011540
Max Phase: Preclinical
Molecular Formula: C19H27NO5
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1CN(C)C(C)C(O)(c2ccccc2)C1C(=O)OCC
Standard InChI: InChI=1S/C19H27NO5/c1-5-24-17(21)15-12-20(4)13(3)19(23,14-10-8-7-9-11-14)16(15)18(22)25-6-2/h7-11,13,15-16,23H,5-6,12H2,1-4H3
Standard InChI Key: NBJVEMYEMULLJP-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: 349.43 | Molecular Weight (Monoisotopic): 349.1889 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.06 | CX Basic pKa: 7.70 | CX LogP: 1.79 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: 0.26 |
| 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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