| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3325769
Max Phase: Preclinical
Molecular Formula: C23H30N2O4
Molecular Weight: 398.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@H]2CN3Cn4c(c(COC)c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
Standard InChI: InChI=1S/C23H30N2O4/c1-5-15-8-14-10-23(22(26)29-4)20(15)24(11-14)13-25-19-9-16(28-3)6-7-17(19)18(12-27-2)21(23)25/h6-7,9,14-15,20H,5,8,10-13H2,1-4H3/t14-,15+,20+,23+/m1/s1
Standard InChI Key: OTMISWKUNNTVAS-YOTMJQBJSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily A member 1 1847 Activities
Vanilloid receptor 8273 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 202 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 398.50 | Molecular Weight (Monoisotopic): 398.2206 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.23 | CX LogP: 3.36 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: 1.02 |
References
| 1. Terada Y, Kitajima M, Taguchi F, Takayama H, Horie S, Watanabe T.. (2014) Identification of Indole Alkaloid Structural Units Important for Stimulus-Selective TRPM8 Inhibition: SAR Study of Naturally Occurring Iboga Derivatives., 77 (8): [PMID:25052206] [10.1021/np500235b] |
Source
Source(1):