| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4524060
Max Phase: Preclinical
Molecular Formula: C22H26BrNO3
Molecular Weight: 432.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc([C@@](O)(c2cc(Br)ccc2OC)C2CC3CCN2CC3)c1
Standard InChI: InChI=1S/C22H26BrNO3/c1-26-18-5-3-4-16(13-18)22(25,19-14-17(23)6-7-20(19)27-2)21-12-15-8-10-24(21)11-9-15/h3-7,13-15,21,25H,8-12H2,1-2H3/t21?,22-/m1/s1
Standard InChI Key: YFYHBWXMQTUMJS-FOIFJWKZSA-N
Associated Targets(non-human)
Cavia porcellus 23802 Activities
Canis familiaris 36305 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: Unknown | 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 |
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Properties
| Molecular Weight: 432.36 | Molecular Weight (Monoisotopic): 431.1096 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 7.56 | CX LogP: 3.97 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -0.22 |
References
| 1. Nelson PH, Strosberg AM, Untch KG.. (1980) Mono- and diaryl-2-quinuclidinylcarbinols with local anesthetic and antiarrhythmic activity., 23 (2): [PMID:7359531] [10.1021/jm00176a014] |
Source
Source(1):