ID: ALA3785243
Chembl Id: CHEMBL3785243
PubChem CID: 127031321
Max Phase: Preclinical
Molecular Formula: C27H32N4O
Molecular Weight: 428.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc3c(c(OCCCN4CCN(c5ccccc5)CC4)n2)CCCC3)cc1
Standard InChI: InChI=1S/C27H32N4O/c1-3-10-22(11-4-1)26-28-25-15-8-7-14-24(25)27(29-26)32-21-9-16-30-17-19-31(20-18-30)23-12-5-2-6-13-23/h1-6,10-13H,7-9,14-21H2
Standard InChI Key: ZDHLZPDWZDJTSY-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: 428.58 | Molecular Weight (Monoisotopic): 428.2576 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.77 | CX LogP: 6.03 | CX LogD: 5.50 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.51 |
| 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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