| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161173
Max Phase: Preclinical
Molecular Formula: C23H20N4S2
Molecular Weight: 416.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=Cc1ccc(-c2cn3cc(C=CC4=NCCS4)ccc3n2)cc1)C1=NCCS1
Standard InChI: InChI=1S/C23H20N4S2/c1-6-19(7-2-17(1)4-9-22-24-11-13-28-22)20-16-27-15-18(3-8-21(27)26-20)5-10-23-25-12-14-29-23/h1-10,15-16H,11-14H2
Standard InChI Key: PIPMWBLCKNUNAI-UHFFFAOYSA-N
Associated Targets(non-human)
Brugia pahangi 212 Activities
Acanthocheilonema viteae 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 416.58 | Molecular Weight (Monoisotopic): 416.1129 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.03 | CX LogP: 5.00 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.88 |
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):