| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA47509
Max Phase: Preclinical
Molecular Formula: C29H33NO4
Molecular Weight: 459.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(CCCc2ccccc2)C(=O)N(c2c(OC)cc(OC)cc2OC)[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C29H33NO4/c1-5-29(18-12-15-21-13-8-6-9-14-21)27(22-16-10-7-11-17-22)30(28(29)31)26-24(33-3)19-23(32-2)20-25(26)34-4/h6-11,13-14,16-17,19-20,27H,5,12,15,18H2,1-4H3/t27-,29+/m1/s1
Standard InChI Key: DAYZPZNGHCSPDD-PXJZQJOASA-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: 459.59 | Molecular Weight (Monoisotopic): 459.2410 | AlogP: 6.22 | #Rotatable Bonds: 10 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: 0.15 |
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):