ID: ALA371035
Chembl Id: CHEMBL371035
PubChem CID: 11818108
Max Phase: Preclinical
Molecular Formula: C13H18ClNO3
Molecular Weight: 235.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CNC(C)C(=O)c1ccccc1.Cl
Standard InChI: InChI=1S/C13H17NO3.ClH/c1-3-17-12(15)9-14-10(2)13(16)11-7-5-4-6-8-11;/h4-8,10,14H,3,9H2,1-2H3;1H
Standard InChI Key: SWSLPDFACBYXJU-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: 235.28 | Molecular Weight (Monoisotopic): 235.1208 | AlogP: 1.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.28 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.52 |
| 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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