| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161157
Max Phase: Preclinical
Molecular Formula: C27H30N6
Molecular Weight: 438.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1
Standard InChI: InChI=1S/C27H30N6/c28-25(31-15-1-2-16-31)12-7-21-5-10-23(11-6-21)24-20-33-19-22(9-14-27(33)30-24)8-13-26(29)32-17-3-4-18-32/h5-14,19-20,28-29H,1-4,15-18H2/b12-7+,13-8+,28-25?,29-26?
Standard InChI Key: NLWDKRPBFSTTOB-CZATWNOASA-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: 438.58 | Molecular Weight (Monoisotopic): 438.2532 | AlogP: 5.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.48 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.97 | CX LogP: 3.53 | CX LogD: -1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.76 |
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):