ID: ALA3272452
Chembl Id: CHEMBL3272452
Cas Number: 57619-17-7
PubChem CID: 90677527
Max Phase: Preclinical
Molecular Formula: C18H22ClNO5
Molecular Weight: 268.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(COc1ccccc1)[N+]1(Cc2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C18H22NO.ClHO4/c1-16(15-20-18-10-6-3-7-11-18)19(12-13-19)14-17-8-4-2-5-9-17;2-1(3,4)5/h2-11,16H,12-15H2,1H3;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: OJJDRMCGHYIRNB-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: 268.38 | Molecular Weight (Monoisotopic): 268.1696 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.36 | CX LogD: -0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.15 |
| 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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