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ID: ALA3274992
Max Phase: Preclinical
Molecular Formula: C14H18ClNO4
Molecular Weight: 263.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(OC(=O)c2ccc3c(c2)OCO3)CC1.Cl
Standard InChI: InChI=1S/C14H17NO4.ClH/c1-15-6-4-11(5-7-15)19-14(16)10-2-3-12-13(8-10)18-9-17-12;/h2-3,8,11H,4-7,9H2,1H3;1H
Standard InChI Key: HHTGSYBNYQBZDR-UHFFFAOYSA-N
Associated Targets(non-human)
Opioid receptor 994 Activities
Mus musculus 284745 Activities
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Rhesus monkey 3147 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 |
|---|
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: 263.29 | Molecular Weight (Monoisotopic): 263.1158 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.00 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 1.63 | CX LogD: 0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.14 |
References
| 1. Waters JA.. (1977) Heterocyclic and piperonylic acid esters of 1-methyl-4-piperidinol as analgesics., 20 (11): [PMID:199728] [10.1021/jm00221a027] |
Source
Source(1):