| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA476629
Max Phase: Preclinical
Molecular Formula: C23H21N5O
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=N[C@]23CCCN2C(=O)c2cc(-c4ccccc4)c(-c4ccccc4)n2[C@@H]3N1
Standard InChI: InChI=1S/C23H21N5O/c24-22-25-21-23(26-22)12-7-13-27(23)20(29)18-14-17(15-8-3-1-4-9-15)19(28(18)21)16-10-5-2-6-11-16/h1-6,8-11,14,21H,7,12-13H2,(H3,24,25,26)/t21-,23+/m0/s1
Standard InChI Key: TVGNBROZCFEFBK-JTHBVZDNSA-N
Associated Targets(Human)
Alpha-2b adrenergic receptor 4412 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: 383.45 | Molecular Weight (Monoisotopic): 383.1746 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 3.52 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: 0.73 |
References
| 1. Davis RA, Fechner GA, Sykes M, Garavelas A, Pass DM, Carroll AR, Addepalli R, Avery VM, Hooper JN, Quinn RJ.. (2009) (-)-Dibromophakellin: an alpha2B adrenoceptor agonist isolated from the Australian marine sponge, Acanthella costata., 17 (6): [PMID:19243956] [10.1016/j.bmc.2009.01.065] |
Source
Source(1):