| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA49500
Max Phase: Preclinical
Molecular Formula: C27H29NO2
Molecular Weight: 399.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@]1(CCCc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C27H29NO2/c1-3-27(20-10-13-21-11-6-4-7-12-21)25(22-14-8-5-9-15-22)28(26(27)29)23-16-18-24(30-2)19-17-23/h4-9,11-12,14-19,25H,3,10,13,20H2,1-2H3/t25-,27-/m1/s1
Standard InChI Key: VARYUPXKMPRXTG-XNMGPUDCSA-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: 399.53 | Molecular Weight (Monoisotopic): 399.2198 | AlogP: 6.20 | #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: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.42 | 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. Clader JW, Burnett DA, Caplen MA, Domalski MS, Dugar S, Vaccaro W, Sher R, Browne ME, Zhao H, Burrier RE, Salisbury B, Davis HR.. (1996) 2-Azetidinone cholesterol absorption inhibitors: structure-activity relationships on the heterocyclic nucleus., 39 (19): [PMID:8809157] [10.1021/jm960405n] |
| 3. 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):