| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153427
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O3
Molecular Weight: 340.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LASSBio-683
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(N2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.Cl
Standard InChI: InChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-17(4-6-18)22-12-10-21(11-13-22)9-8-16-2-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H
Standard InChI Key: AEMNDALGDMEMEW-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-1a adrenergic receptor 209 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: 340.42 | Molecular Weight (Monoisotopic): 340.1787 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.17 | 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: 7.86 | CX LogP: 3.41 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.90 |
References
| 1. Romeiro LA, da Silva Ferreira M, da Silva LL, Castro HC, Miranda AL, Silva CL, Noël F, Nascimento JB, Araújo CV, Tibiriçá E, Barreiro EJ, Fraga CA.. (2011) Discovery of LASSBio-772, a 1,3-benzodioxole N-phenylpiperazine derivative with potent alpha 1A/D-adrenergic receptor blocking properties., 46 (7): [PMID:21549456] [10.1016/j.ejmech.2011.04.032] |
Source
Source(1):