ID: ALA3787269
Chembl Id: CHEMBL3787269
PubChem CID: 127031322
Max Phase: Preclinical
Molecular Formula: C21H27N3O2
Molecular Weight: 353.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc3c(c(OCCCN4CCOCC4)n2)CCCC3)cc1
Standard InChI: InChI=1S/C21H27N3O2/c1-2-7-17(8-3-1)20-22-19-10-5-4-9-18(19)21(23-20)26-14-6-11-24-12-15-25-16-13-24/h1-3,7-8H,4-6,9-16H2
Standard InChI Key: KNHZQUKSZRBCDC-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: 353.47 | Molecular Weight (Monoisotopic): 353.2103 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.84 | CX LogP: 3.91 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.62 |
| 1. Lan Y, Songyang Y, Zhang L, Peng Y, Song J.. (2016) Synthesis and biological evaluation of novel 6,7-dihydro-5H-cyclopenta[d]pyrimidine and 5,6,7,8-tetrahydroquinazoline derivatives as sigma-1 (σ1) receptor antagonists for the treatment of pain., 26 (8): [PMID:26947609] [10.1016/j.bmcl.2016.02.077] |
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