ID: ALA363892
Chembl Id: CHEMBL363892
PubChem CID: 11151331
Max Phase: Preclinical
Molecular Formula: C18H25NO4
Molecular Weight: 319.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
Standard InChI: InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12-
Standard InChI Key: CBFVBEMCWJYACH-VBKFSLOCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 319.40 | Molecular Weight (Monoisotopic): 319.1784 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| 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: 5.58 | CX LogP: 3.00 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -0.54 |
| 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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