| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752068
Max Phase: Preclinical
Molecular Formula: C24H38N2O5
Molecular Weight: 434.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2
Standard InChI: InChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1
Standard InChI Key: RPHPRWCGGJGIHI-WGQQHEPDSA-N
Associated Targets(non-human)
Synaptic vesicular amine transporter 631 Activities
Molecule Features
| 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 |
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: 434.58 | Molecular Weight (Monoisotopic): 434.2781 | AlogP: 2.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 2.41 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: 1.22 |
References
| 1. Shanu-Wilson J,Evans L,Wrigley S,Steele J,Atherton J,Boer J. (2020) Biotransformation: Impact and Application of Metabolism in Drug Discovery., 11 (11): [PMID:33214818] [10.1021/acsmedchemlett.0c00202] |
Source
Source(1):