| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129133
Max Phase: Preclinical
Molecular Formula: C17H23N3O
Molecular Weight: 285.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)cc1
Standard InChI: InChI=1S/C17H23N3O/c18-11-13-6-8-15(9-7-13)21-17-5-1-4-16(17)20-10-2-3-14(19)12-20/h6-9,14,16-17H,1-5,10,12,19H2/t14-,16-,17-/m1/s1
Standard InChI Key: FOGQOGQUHVIMAL-DJIMGWMZSA-N
Associated Targets(Human)
Short transient receptor potential channel 6 65 Activities
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 |
|---|
Properties
| Molecular Weight: 285.39 | Molecular Weight (Monoisotopic): 285.1841 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.28 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 2.33 | CX LogD: 0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.06 |
References
| 1. Motoyama K, Nagata T, Kobayashi J, Nakamura A, Miyoshi N, Kazui M, Sakurai K, Sakakura T.. (2018) Discovery of a bicyclo[4.3.0]nonane derivative DS88790512 as a potent, selective, and orally bioavailable blocker of transient receptor potential canonical 6 (TRPC6)., 28 (12): [PMID:29752182] [10.1016/j.bmcl.2018.03.056] |
Source
Source(1):