| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466286
Max Phase: Preclinical
Molecular Formula: C23H30Cl2N4O5
Molecular Weight: 440.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)=CC[C@H]12.Cl.Cl
Standard InChI: InChI=1S/C23H28N4O5.2ClH/c1-24-15-20(23(29)32-2)19-8-5-17(21(19)22(24)28)14-26-11-9-25(10-12-26)13-16-3-6-18(7-4-16)27(30)31;;/h3-7,15,19,21H,8-14H2,1-2H3;2*1H/t19-,21-;;/m1../s1
Standard InChI Key: JKTGQWMGGXOIRK-YYMFTFNESA-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: 440.50 | Molecular Weight (Monoisotopic): 440.2060 | AlogP: 1.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.60 | CX LogP: 1.55 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.34 |
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):