| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3325770
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
Standard InChI: InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19+,21-/m0/s1
Standard InChI Key: NVVDQMVGALBDGE-YEEBJNCVSA-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: Yes | 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: 338.45 | Molecular Weight (Monoisotopic): 338.1994 | AlogP: 3.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.56 | CX LogP: 3.52 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: 1.58 |
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):