| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289844
Max Phase: Preclinical
Molecular Formula: C18H24Cl2N8O5
Molecular Weight: 430.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H22N8O5.2ClH/c19-17(20)11-1-3-13(15(9-11)25(27)28)23-5-7-31-8-6-24-14-4-2-12(18(21)22)10-16(14)26(29)30;;/h1-4,9-10,23-24H,5-8H2,(H3,19,20)(H3,21,22);2*1H
Standard InChI Key: GZZGQEDJUPSMEV-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: 430.43 | Molecular Weight (Monoisotopic): 430.1713 | AlogP: 1.61 | #Rotatable Bonds: 12 |
| Polar Surface Area: 219.31 | Molecular Species: BASE | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 11.41 | CX LogP: 1.69 | CX LogD: -3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.09 | Np Likeness Score: -0.96 |
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):