| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287964
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N10O4
Molecular Weight: 541.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C(/NCCCCCCN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1)NCc1ccc(Cl)nc1
Standard InChI: InChI=1S/C20H26Cl2N10O4/c21-17-7-5-15(11-25-17)13-27-19(29-31(33)34)23-9-3-1-2-4-10-24-20(30-32(35)36)28-14-16-6-8-18(22)26-12-16/h5-8,11-12H,1-4,9-10,13-14H2,(H2,23,27,29)(H2,24,28,30)
Standard InChI Key: XBDHPOLZQCVTEV-UHFFFAOYSA-N
Associated Targets(non-human)
Abdominal central nerve cord 25 Activities
Periplaneta americana 513 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 |
|---|
Properties
| Molecular Weight: 541.40 | Molecular Weight (Monoisotopic): 540.1516 | AlogP: 2.50 | #Rotatable Bonds: 13 |
| Polar Surface Area: 184.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.07 | Np Likeness Score: -0.79 |
References
| 1. Kagabu S, Itazu Y, Nishimura K. (2006) 1,6-Bis[1-(2-chloro-5-thiazolylmethyl)-2-nitroiminoimidazolidin-3-yl]hexane and 1,3,5-tris[1-(6-chloronicotinyl)-2-nitroiminoimidazolidin-3-ylmethyl]benzeneSynthesis and insecticidal and neuroblocking activities in American cockroaches, Periplaneta americana, 31 (2): [10.1584/jpestics.31.146] |
Source
Source(1):