ID: ALA2153427
Chembl Id: CHEMBL2153427
PubChem CID: 53329791
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O3
Molecular Weight: 340.42
Molecule Type: Small molecule
Associated Items:
Synonyms: LASSBio-683 | LASSBio-683|CHEMBL2153427
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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