| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161167
Max Phase: Preclinical
Molecular Formula: C25H28N6
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(c1ccc(/C=C/c2cn3cc(C(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1
Standard InChI: InChI=1S/C25H28N6/c26-24(29-13-1-2-14-29)20-8-5-19(6-9-20)7-11-22-18-31-17-21(10-12-23(31)28-22)25(27)30-15-3-4-16-30/h5-12,17-18,26-27H,1-4,13-16H2/b11-7+,26-24?,27-25?
Standard InChI Key: VMWNXIFSYCFTNE-JYKJAWFRSA-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: 412.54 | Molecular Weight (Monoisotopic): 412.2375 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.48 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.21 | CX LogP: 3.06 | CX LogD: -1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.59 |
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):