ID: ALA3786384
Chembl Id: CHEMBL3786384
PubChem CID: 127034442
Max Phase: Preclinical
Molecular Formula: C22H28ClN3O
Molecular Weight: 385.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCN(CCCOc2nc(-c3ccc(Cl)cc3)nc3c2CCC3)CC1
Standard InChI: InChI=1S/C22H28ClN3O/c1-16-10-13-26(14-11-16)12-3-15-27-22-19-4-2-5-20(19)24-21(25-22)17-6-8-18(23)9-7-17/h6-9,16H,2-5,10-15H2,1H3
Standard InChI Key: SUESOFARPLSFDK-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: 385.94 | Molecular Weight (Monoisotopic): 385.1921 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.25 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.19 | CX LogP: 5.45 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.61 |
| 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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