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ID: ALA4170669
Max Phase: Preclinical
Molecular Formula: C22H29NO4
Molecular Weight: 371.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(O)CCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
Standard InChI: InChI=1S/C22H29NO4/c1-15-11-18(25-2)5-6-19(15)20(24)8-10-23-9-7-16-12-21(26-3)22(27-4)13-17(16)14-23/h5-6,11-13,20,24H,7-10,14H2,1-4H3
Standard InChI Key: VVENAQLZXHGALL-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
KYSE-140 139 Activities
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Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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Sigma intracellular receptor 2 922 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 371.48 | Molecular Weight (Monoisotopic): 371.2097 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 3.15 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -0.31 |
References
| 1. Sun YT, Wang GF, Yang YQ, Jin F, Wang Y, Xie XY, Mach RH, Huang YS.. (2018) Synthesis and pharmacological evaluation of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline derivatives as sigma-2 receptor ligands., 147 [PMID:29438891] [10.1016/j.ejmech.2017.11.016] |
Source
Source(1):