ID: ALA3350463
Chembl Id: CHEMBL3350463
PubChem CID: 72801488
Max Phase: Preclinical
Molecular Formula: C15H19NO5
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1N(C)CC(C(=O)O)C(C(=O)O)C1(O)c1ccccc1
Standard InChI: InChI=1S/C15H19NO5/c1-9-15(21,10-6-4-3-5-7-10)12(14(19)20)11(13(17)18)8-16(9)2/h3-7,9,11-12,21H,8H2,1-2H3,(H,17,18)(H,19,20)
Standard InChI Key: PFNLLNAVKQDNCO-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: 293.32 | Molecular Weight (Monoisotopic): 293.1263 | AlogP: 0.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.07 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: 9.33 | CX LogP: -2.21 | CX LogD: -4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: 0.56 |
| 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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