ID: ALA1822407
Chembl Id: CHEMBL1822407
PubChem CID: 53391955
Max Phase: Preclinical
Molecular Formula: C25H32N2O3
Molecular Weight: 408.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3O)CC2)cc1
Standard InChI: InChI=1S/C25H32N2O3/c1-30-22-9-7-20(8-10-22)25(29)21-11-15-27(16-12-21)23-18-26(14-13-24(23)28)17-19-5-3-2-4-6-19/h2-10,21,23-24,28H,11-18H2,1H3/t23-,24-/m0/s1
Standard InChI Key: YJCXNBBFFCXASC-ZEQRLZLVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 408.54 | Molecular Weight (Monoisotopic): 408.2413 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.18 | CX LogP: 2.92 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -0.55 |
| 1. Wang W, Cui J, Lu X, Padakanti PK, Xu J, Parsons SM, Luedtke RR, Rath NP, Tu Z.. (2011) Synthesis and in vitro biological evaluation of carbonyl group-containing analogues for σ1 receptors., 54 (15): [PMID:21732626] [10.1021/jm200203f] |
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