| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471504
Max Phase: Preclinical
Molecular Formula: C26H34Cl2F3N3O3
Molecular Weight: 491.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)=CC[C@H]12.Cl.Cl
Standard InChI: InChI=1S/C26H32F3N3O3.2ClH/c1-17(2)32-16-22(25(34)35-3)21-9-6-19(23(21)24(32)33)15-31-12-10-30(11-13-31)14-18-4-7-20(8-5-18)26(27,28)29;;/h4-8,16-17,21,23H,9-15H2,1-3H3;2*1H/t21-,23-;;/m1../s1
Standard InChI Key: MBBJZCATMAOPAU-GBUPLUEPSA-N
Associated Targets(non-human)
Cortical neurone 598 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: 491.55 | Molecular Weight (Monoisotopic): 491.2396 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 3.26 | CX LogD: 2.71 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.36 |
References
| 1. Zhang Z, Wang Y, Zhang Y, Li J, Huang W, Wang L.. (2019) The synthesis and biological evaluation of novel gardenamide A derivatives as multifunctional neuroprotective agents., 10 (7): [PMID:31391892] [10.1039/C9MD00211A] |
Source
Source(1):