| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4279583
Max Phase: Preclinical
Molecular Formula: C21H28Cl2N6O2
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CCCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
Standard InChI: InChI=1S/C21H26N6O2.2ClH/c1-26(16-10-6-14(7-11-16)20(22)23)18(28)4-3-5-19(29)27(2)17-12-8-15(9-13-17)21(24)25;;/h6-13H,3-5H2,1-2H3,(H3,22,23)(H3,24,25);2*1H
Standard InChI Key: DKEUJYDTLYVDOX-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 |
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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: 394.48 | Molecular Weight (Monoisotopic): 394.2117 | AlogP: 2.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 140.36 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.79 | CX LogP: 0.48 | CX LogD: -4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.57 |
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):