ID: ALA1822402
Chembl Id: CHEMBL1822402
PubChem CID: 53391950
Max Phase: Preclinical
Molecular Formula: C25H31FN2O3
Molecular Weight: 426.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1
Standard InChI: InChI=1S/C25H31FN2O3/c1-31-22-8-2-18(3-9-22)16-27-13-12-24(29)23(17-27)28-14-10-20(11-15-28)25(30)19-4-6-21(26)7-5-19/h2-9,20,23-24,29H,10-17H2,1H3/t23-,24-/m0/s1
Standard InChI Key: FOBDIFYVTJYEMG-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: 426.53 | Molecular Weight (Monoisotopic): 426.2319 | AlogP: 3.36 | #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: 8.08 | CX LogP: 3.06 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: -0.77 |
| 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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