| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161176
Max Phase: Preclinical
Molecular Formula: C21H20N6
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1cn2cc(C3=NCCN3)ccc2n1)\c1ccc(C2=NCCN2)cc1
Standard InChI: InChI=1S/C21H20N6/c1-4-16(20-22-9-10-23-20)5-2-15(1)3-7-18-14-27-13-17(6-8-19(27)26-18)21-24-11-12-25-21/h1-8,13-14H,9-12H2,(H,22,23)(H,24,25)/b7-3+
Standard InChI Key: RTEICPHWHYJTBC-XVNBXDOJSA-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: 356.43 | Molecular Weight (Monoisotopic): 356.1749 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.08 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 1.83 | CX LogD: -1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.63 |
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):