ID: ALA3272453
Chembl Id: CHEMBL3272453
PubChem CID: 90677528
Max Phase: Preclinical
Molecular Formula: C16H18ClNO4
Molecular Weight: 224.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [O-][Cl+3]([O-])([O-])[O-].c1ccc(C[N+]2(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C16H18N.ClHO4/c1-3-7-15(8-4-1)13-17(11-12-17)14-16-9-5-2-6-10-16;2-1(3,4)5/h1-10H,11-14H2;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: JUQXBVZMPASRNK-UHFFFAOYSA-M
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 224.33 | Molecular Weight (Monoisotopic): 224.1434 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.69 | CX LogD: -0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -0.03 |
| 1. Henkel JG, Portoghese PS, Miller JW, Lewis P.. (1976) Synthesis and adrenoreceptor blocking action of aziridinium ions derived from phenoxybenzamine and dibenamine., 19 (1): [PMID:1536] [10.1021/jm00223a002] |
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