ID: ALA1276418
Chembl Id: CHEMBL1276418
PubChem CID: 49870995
Max Phase: Preclinical
Molecular Formula: C25H29N3O2
Molecular Weight: 403.53
Molecule Type: Small molecule
Associated Items:
Synonyms: Metergoline | CHEMBL1276418
Canonical SMILES: CN1C[C@H](CN[11C](=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
Standard InChI: InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1/i25-1
Standard InChI Key: WZHJKEUHNJHDLS-HCNGEWSSSA-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: 403.53 | Molecular Weight (Monoisotopic): 403.2260 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: 3.99 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: 0.33 |
| 1. Hooker JM, Kim SW, Reibel AT, Alexoff D, Xu Y, Shea C.. (2010) Evaluation of [(11)C]metergoline as a PET radiotracer for 5HTR in nonhuman primates., 18 (22): [PMID:20451398] [10.1016/j.bmc.2010.04.039] |
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