ID: ALA1822401
Chembl Id: CHEMBL1822401
PubChem CID: 53391838
Max Phase: Preclinical
Molecular Formula: C24H28F2N2O2
Molecular Weight: 414.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2O)CC1
Standard InChI: InChI=1S/C24H28F2N2O2/c25-20-5-1-17(2-6-20)15-27-12-11-23(29)22(16-27)28-13-9-19(10-14-28)24(30)18-3-7-21(26)8-4-18/h1-8,19,22-23,29H,9-16H2/t22-,23-/m0/s1
Standard InChI Key: YOEJIDBBIFJFMF-GOTSBHOMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 414.50 | Molecular Weight (Monoisotopic): 414.2119 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.03 | CX LogP: 3.36 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -0.75 |
| 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] |
Source(1):
