ID: ALA3408298
Chembl Id: CHEMBL3408298
PubChem CID: 10474619
Max Phase: Preclinical
Molecular Formula: C11H11ClIN5
Molecular Weight: 375.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC/C(=N\c2cc(N=[N+]=[N-])c(I)cc2Cl)N1
Standard InChI: InChI=1S/C11H11ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6H,2-3H2,1H3,(H,15,16)
Standard InChI Key: NSSBSDABEQYASL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 375.60 | Molecular Weight (Monoisotopic): 374.9748 | AlogP: 4.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.15 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.72 | CX LogP: 3.96 | CX LogD: 3.84 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.35 | Np Likeness Score: -0.39 |
| 1. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P.. (2015) Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome., 58 (2): [PMID:25521963] [10.1021/jm501456p] |
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