| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA49683
Max Phase: Preclinical
Molecular Formula: C31H29NO2
Molecular Weight: 447.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)[C@@](CCCc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
Standard InChI: InChI=1S/C31H29NO2/c1-34-28-21-19-27(20-22-28)32-29(25-15-7-3-8-16-25)31(30(32)33,26-17-9-4-10-18-26)23-11-14-24-12-5-2-6-13-24/h2-10,12-13,15-22,29H,11,14,23H2,1H3/t29-,31+/m1/s1
Standard InChI Key: VEQHEOQNNHYICV-VEEOACQBSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 Activities
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Cricetinae gen. sp. 3197 Activities
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Sterol O-acyltransferase 1 43 Activities
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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 |
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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: 447.58 | Molecular Weight (Monoisotopic): 447.2198 | AlogP: 6.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.34 | CX LogD: 7.34 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.07 |
References
| 1. Burnett DA, Caplen MA, Davis HR, Burrier RE, Clader JW.. (1994) 2-Azetidinones as inhibitors of cholesterol absorption., 37 (12): [PMID:8021912] [10.1021/jm00038a001] |
| 2. 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):