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ID: ALA4169201
Max Phase: Preclinical
Molecular Formula: C25H31N3O5
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2
Standard InChI: InChI=1S/C25H31N3O5/c1-30-21-11-17-7-10-27(15-18(17)12-22(21)31-2)8-5-6-9-28-16-26-20-14-24(33-4)23(32-3)13-19(20)25(28)29/h11-14,16H,5-10,15H2,1-4H3
Standard InChI Key: ZRKKNCLJYJQENN-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: 453.54 | Molecular Weight (Monoisotopic): 453.2264 | AlogP: 3.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.27 | CX LogP: 2.68 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.76 |
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):