| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112794
Max Phase: Preclinical
Molecular Formula: C30H40N2O7
Molecular Weight: 424.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC[C@@H](OC(=O)[C@@H]2CC3c4cccc5c4c(cn5C(C)C)CC3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C26H36N2O3.C4H4O4/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20;5-3(6)1-2-4(7)8/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,19-,20+,22?,24?;/m1./s1
Standard InChI Key: AWRYUNKJBYLYFR-CLCIOUJISA-N
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 2078 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 424.59 | Molecular Weight (Monoisotopic): 424.2726 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 4.32 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: 0.44 |
References
| 1. Garbrecht WL, Marzoni G, Whitten KR, Cohen ML.. (1988) (8 beta)-Ergoline-8-carboxylic acid cycloalkyl esters as serotonin antagonists: structure-activity study., 31 (2): [PMID:3339614] [10.1021/jm00397a030] |
Source
Source(1):