| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286166
Max Phase: Preclinical
Molecular Formula: C20H30Cl3N5O2
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCOc1ccc(C(=N)N)cc1)CCOc1ccc(C(=N)N)cc1.Cl.Cl.Cl
Standard InChI: InChI=1S/C20H27N5O2.3ClH/c1-2-25(11-13-26-17-7-3-15(4-8-17)19(21)22)12-14-27-18-9-5-16(6-10-18)20(23)24;;;/h3-10H,2,11-14H2,1H3,(H3,21,22)(H3,23,24);3*1H
Standard InChI Key: BCXRSMOFPJZHHM-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 |
|---|
Luciferin 4-monooxygenase 66902 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: 369.47 | Molecular Weight (Monoisotopic): 369.2165 | AlogP: 2.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 121.44 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 1.68 | CX LogD: -4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -0.58 |
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):