ID: ALA3785416
Chembl Id: CHEMBL3785416
PubChem CID: 127032703
Max Phase: Preclinical
Molecular Formula: C25H35N3O
Molecular Weight: 393.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCN(CCCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
Standard InChI: InChI=1S/C25H35N3O/c1-20-14-17-28(18-15-20)16-8-3-9-19-29-25-22-12-6-7-13-23(22)26-24(27-25)21-10-4-2-5-11-21/h2,4-5,10-11,20H,3,6-9,12-19H2,1H3
Standard InChI Key: BZSAMUIMTOCGKS-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: 393.58 | Molecular Weight (Monoisotopic): 393.2780 | AlogP: 5.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.25 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.95 | CX LogP: 6.20 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.25 |
| 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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