| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4551804
Max Phase: Preclinical
Molecular Formula: C24H33Cl2N3O3
Molecular Weight: 409.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4cccc(C)c4)CC3)=CC[C@H]12.Cl.Cl
Standard InChI: InChI=1S/C24H31N3O3.2ClH/c1-17-5-4-6-18(13-17)14-26-9-11-27(12-10-26)15-19-7-8-20-21(24(29)30-3)16-25(2)23(28)22(19)20;;/h4-7,13,16,20,22H,8-12,14-15H2,1-3H3;2*1H/t20-,22-;;/m1../s1
Standard InChI Key: KHCJZAVTUQAMFX-HRXPAQHTSA-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: 409.53 | Molecular Weight (Monoisotopic): 409.2365 | AlogP: 2.20 | #Rotatable Bonds: 5 |
| 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: 8.00 | CX LogP: 2.12 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.25 |
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):