| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA177816
Max Phase: Preclinical
Molecular Formula: C22H19NO2
Molecular Weight: 329.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1
Standard InChI: InChI=1S/C22H19NO2/c1-25-19-14-12-18(13-15-19)23-21(17-10-6-3-7-11-17)20(22(23)24)16-8-4-2-5-9-16/h2-15,20-21H,1H3/t20-,21-/m1/s1
Standard InChI Key: YCZSMQZWPLETRQ-NHCUHLMSSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Associated Targets(non-human)
Sterol O-acyltransferase 1 43 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 329.40 | Molecular Weight (Monoisotopic): 329.1416 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.30 |
References
| 1. Itzhak Y, Kalir A, Weissman BA, Cohen S.. (1981) New analgesic drugs derived from phencyclidine., 24 (5): [PMID:7241506] [10.1021/jm00137a004] |
Source
Source(1):