| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161156
Max Phase: Preclinical
Molecular Formula: C27H30N6O2
Molecular Weight: 470.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N)N4CCOCC4)ccc3n2)cc1)N1CCOCC1
Standard InChI: InChI=1S/C27H30N6O2/c28-25(31-11-15-34-16-12-31)8-3-21-1-6-23(7-2-21)24-20-33-19-22(5-10-27(33)30-24)4-9-26(29)32-13-17-35-18-14-32/h1-10,19-20,28-29H,11-18H2/b8-3+,9-4+,28-25?,29-26?
Standard InChI Key: IMZJVKIUFRTFGS-LIHDGBMWSA-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: 470.58 | Molecular Weight (Monoisotopic): 470.2430 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.94 | 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: 10.83 | CX LogP: 2.29 | CX LogD: -2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.89 |
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):