| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4278923
Max Phase: Preclinical
Molecular Formula: C22H32Cl2N4O3
Molecular Weight: 398.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=N)N)cc(C)c1OCCOCCOc1c(C)cc(C(=N)N)cc1C.Cl.Cl
Standard InChI: InChI=1S/C22H30N4O3.2ClH/c1-13-9-17(21(23)24)10-14(2)19(13)28-7-5-27-6-8-29-20-15(3)11-18(22(25)26)12-16(20)4;;/h9-12H,5-8H2,1-4H3,(H3,23,24)(H3,25,26);2*1H
Standard InChI Key: NIXUTQNECGKWQC-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: 398.51 | Molecular Weight (Monoisotopic): 398.2318 | AlogP: 2.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.43 | 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: 12.35 | CX LogP: 3.31 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.26 |
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):