| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161145
Max Phase: Preclinical
Molecular Formula: C23H28N6
Molecular Weight: 388.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=N)c1ccc(/C=C/c2cn3cc(C(=N)NC(C)C)ccc3n2)cc1
Standard InChI: InChI=1S/C23H28N6/c1-15(2)26-22(24)18-8-5-17(6-9-18)7-11-20-14-29-13-19(10-12-21(29)28-20)23(25)27-16(3)4/h5-16H,1-4H3,(H2,24,26)(H2,25,27)/b11-7+
Standard InChI Key: GPPSZDQWTVFZEL-YRNVUSSQSA-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: 388.52 | Molecular Weight (Monoisotopic): 388.2375 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.06 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.29 | CX LogP: 3.28 | CX LogD: -1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.70 |
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):