| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4278504
Max Phase: Preclinical
Molecular Formula: C22H28Cl2N4OS2
Molecular Weight: 426.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.c1cc(C2=NCCN2)ccc1SCCOCCSc1ccc(C2=NCCN2)cc1
Standard InChI: InChI=1S/C22H26N4OS2.2ClH/c1-5-19(6-2-17(1)21-23-9-10-24-21)28-15-13-27-14-16-29-20-7-3-18(4-8-20)22-25-11-12-26-22;;/h1-8H,9-16H2,(H,23,24)(H,25,26);2*1H
Standard InChI Key: FADPESSGIMMZFT-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Pneumocystis carinii 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 426.61 | Molecular Weight (Monoisotopic): 426.1548 | AlogP: 3.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 58.01 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 2.97 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.69 |
References
| 1. Maciejewska D, Żabiński J, Rezler M, Kaźmierczak P, Collins MS, Ficker L, Cushion MT.. (2017) Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity., 8 (10): [PMID:30108719] [10.1039/C7MD00445A] |
Source
Source(1):