| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1778339
Max Phase: Preclinical
Molecular Formula: C24H24ClNO6
Molecular Weight: 457.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2OC(CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
Standard InChI: InChI=1S/C24H24ClNO6/c1-12(2)22-20-14-9-8-13(25)10-16(14)23(15-6-5-7-17(29-3)24(15)30-4)31-18(11-19(27)28)21(20)26-32-22/h5-10,12,18,23H,11H2,1-4H3,(H,27,28)
Standard InChI Key: WRADIXPKOCXFKO-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Squalene synthetase 333 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 457.91 | Molecular Weight (Monoisotopic): 457.1292 | AlogP: 5.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.02 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.48 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.03 |
References
| 1. Griebenow N, Buchmueller A, Kolkhof P, Schamberger J, Bischoff H.. (2011) Identification of 4H,6H-[2]benzoxepino[4,5-c][1,2]oxazoles as novel squalene synthase inhibitors., 21 (12): [PMID:21576018] [10.1016/j.bmcl.2011.04.092] |
| 2. Griebenow N, Buchmueller A, Kolkhof P, Schamberger J, Bischoff H.. (2011) Identification of 4H,6H-[2]benzoxepino[4,5-c][1,2]oxazoles as novel squalene synthase inhibitors., 21 (12): [PMID:21576018] [10.1016/j.bmcl.2011.04.092] |
Source
Source(1):