| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161137
Max Phase: Preclinical
Molecular Formula: C29H36N8
Molecular Weight: 496.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=N)/C=C/c2ccc(-c3cn4cc(/C=C/C(=N)N5CCN(C)CC5)ccc4n3)cc2)CC1
Standard InChI: InChI=1S/C29H36N8/c1-33-13-17-35(18-14-33)27(30)10-5-23-3-8-25(9-4-23)26-22-37-21-24(7-12-29(37)32-26)6-11-28(31)36-19-15-34(2)16-20-36/h3-12,21-22,30-31H,13-20H2,1-2H3/b10-5+,11-6+,30-27?,31-28?
Standard InChI Key: GZSRIFDIFVLLGI-GWWXXWRPSA-N
Associated Targets(non-human)
Meriones unguiculatus 417 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: 496.66 | Molecular Weight (Monoisotopic): 496.3063 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.96 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.35 | CX LogP: 2.42 | CX LogD: -2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.77 |
References
| 1. Sundberg RJ, Biswas S, Kumar Murthi K, Rowe D, McCall JW, Dzimianski MT.. (1998) Bis-cationic heteroaromatics as macrofilaricides: synthesis of bis-amidine and bis-guanylhydrazone derivatives of substituted imidazo[1,2-a]pyridines., 41 (22): [PMID:9784107] [10.1021/jm9803368] |
Source
Source(1):