| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA332337
Max Phase: Preclinical
Molecular Formula: C17H22N2O
Molecular Weight: 270.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCO[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
Standard InChI: InChI=1S/C17H22N2O/c1-2-3-7-19-8-9-20-17-13-5-4-6-14-16(13)12(11-18-14)10-15(17)19/h4-6,11,15,17-18H,2-3,7-10H2,1H3/t15-,17-/m1/s1
Standard InChI Key: YJAURZZMQJKPEW-NVXWUHKLSA-N
Associated Targets(non-human)
Cerebral cortex alpha adrenergic receptor 44 Activities
Dopamine receptor 1304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 270.38 | Molecular Weight (Monoisotopic): 270.1732 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 3.28 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: 0.20 |
References
| 1. Anderson PS, Baldwin JJ, McClure DE, Lundell GF, Jones JH, Randall WC, Martin GE, Williams M, Hirshfield JM, Clineschmidt BV, Lumma PK, Remy DC.. (1983) Synthesis of (7R)-7H-indolo[3,4-gh][1,4]benzoxazines, a new class of D-heteroergolines with dopamine agonist activity., 26 (3): [PMID:6298427] [10.1021/jm00357a010] |
Source
Source(1):