| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2112799
Max Phase: Preclinical
Molecular Formula: C27H33ClN2O8
Molecular Weight: 549.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
Standard InChI: InChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21+,23+/m0/s1
Standard InChI Key: JCHYHJUTOPKYNB-PNDGYVOYSA-N
Associated Targets(Human)
Squalene synthetase 333 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 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 |
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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: 549.02 | Molecular Weight (Monoisotopic): 548.1925 | AlogP: 3.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.63 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: -1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -0.31 |
References
| 1. Miki T, Kori M, Mabuchi H, Tozawa R, Nishimoto T, Sugiyama Y, Teshima K, Yukimasa H.. (2002) Synthesis of novel 4,1-benzoxazepine derivatives as squalene synthase inhibitors and their inhibition of cholesterol synthesis., 45 (20): [PMID:12238936] [10.1021/jm020234o] |
Source
Source(1):