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ID: ALA3360016
Chembl Id: CHEMBL3360016
PubChem CID: 78184573
Max Phase: Preclinical
Molecular Formula: C24H33FN2O2
Molecular Weight: 400.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCF
Standard InChI: InChI=1S/C24H33FN2O2/c1-28-24-20-22(9-10-23(24)29-19-12-25)11-14-27-17-15-26(16-18-27)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,20H,5,8,11-19H2,1H3
Standard InChI Key: MVCJODPOPMQGIU-UHFFFAOYSA-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 |
Molecular Weight: 400.54 | Molecular Weight (Monoisotopic): 400.2526 | AlogP: 3.84 | #Rotatable Bonds: 11 |
Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.33 | CX LogP: 4.39 | CX LogD: 3.42 |
Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.68 |
1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ.. (2015) Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters., 23 (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007] |
Source(1):