| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA476428
Max Phase: Preclinical
Molecular Formula: C17H16BrN5O
Molecular Weight: 386.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=N[C@]23CCCN2C(=O)c2cc(Br)c(-c4ccccc4)n2[C@@H]3N1
Standard InChI: InChI=1S/C17H16BrN5O/c18-11-9-12-14(24)22-8-4-7-17(22)15(20-16(19)21-17)23(12)13(11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H3,19,20,21)/t15-,17+/m0/s1
Standard InChI Key: XLKCOBAGHSIJLY-DOTOQJQBSA-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: 386.25 | Molecular Weight (Monoisotopic): 385.0538 | AlogP: 2.28 | #Rotatable Bonds: 1 |
| 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: 7.52 | CX LogP: 2.64 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.97 |
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):