| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA433982
Max Phase: Preclinical
Molecular Formula: C22H27N7
Molecular Weight: 389.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
Standard InChI: InChI=1S/C22H27N7/c1-2-6-18-17(5-1)24-21(25-18)15-28-11-9-23-10-12-29(14-13-28)16-22-26-19-7-3-4-8-20(19)27-22/h1-8,23H,9-16H2,(H,24,25)(H,26,27)
Standard InChI Key: DKBVDTXZASJGTI-UHFFFAOYSA-N
Associated Targets(Human)
Cell line 371 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 389.51 | Molecular Weight (Monoisotopic): 389.2328 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.87 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 9.59 | CX LogP: 1.67 | CX LogD: -0.33 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
References
| 1. Ji HF, Zhang HY.. (2005) A new strategy to combat Alzheimer's disease. Combining radical-scavenging potential with metal-protein-attenuating ability in one molecule., 15 (1): [PMID:15582403] [10.1016/j.bmcl.2004.10.047] |
Source
Source(1):