| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA500599
Max Phase: Preclinical
Molecular Formula: C11H13N5O
Molecular Weight: 231.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (-)-Phakellin
Synonyms from Alternative Forms(1):
Canonical SMILES: NC1=N[C@]23CCCN2C(=O)c2cccn2[C@@H]3N1
Standard InChI: InChI=1S/C11H13N5O/c12-10-13-9-11(14-10)4-2-6-16(11)8(17)7-3-1-5-15(7)9/h1,3,5,9H,2,4,6H2,(H3,12,13,14)/t9-,11+/m0/s1
Standard InChI Key: DBYKPFUBHBFDQT-GXSJLCMTSA-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: 231.26 | Molecular Weight (Monoisotopic): 231.1120 | AlogP: -0.15 | #Rotatable Bonds: 0 |
| 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: 7.91 | CX LogP: 0.31 | CX LogD: -0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: 1.21 |
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):