Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4458347
Max Phase: Preclinical
Molecular Formula: C16H24BrNO3
Molecular Weight: 277.36
Molecule Type: Unknown
Associated Items:
ID: ALA4458347
Max Phase: Preclinical
Molecular Formula: C16H24BrNO3
Molecular Weight: 277.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Br.CO[C@H]1CCC2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
Standard InChI: InChI=1S/C16H23NO3.BrH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h12-13H,2-10H2,1H3;1H/t12?,13-,16-;/m0./s1
Standard InChI Key: ZQXZOPIVAOSMEO-WDXUOIDCSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 277.36 | Molecular Weight (Monoisotopic): 277.1678 | AlogP: 1.89 | #Rotatable Bonds: 1 |
Polar Surface Area: 38.77 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 10.13 | CX LogP: 0.63 | CX LogD: -2.03 |
Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 2.03 |
1. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D.. (2019) TASK Channels Pharmacology: New Challenges in Drug Design., 62 (22): [PMID:31260312] [10.1021/acs.jmedchem.9b00248] |
Source(1):