| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1778341
Max Phase: Preclinical
Molecular Formula: C28H31ClN2O6
Molecular Weight: 527.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
Standard InChI: InChI=1S/C28H31ClN2O6/c1-15(2)26-24-18-9-8-16(29)12-20(18)27(19-6-5-7-21(34-3)28(19)35-4)36-22(25(24)30-37-26)13-23(33)31-11-10-17(32)14-31/h5-9,12,15,17,22,27,32H,10-11,13-14H2,1-4H3/t17-,22-,27-/m1/s1
Standard InChI Key: YFAKJQUXFPONEV-UKPISFLSSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Squalene synthetase 333 Activities
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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: 527.02 | Molecular Weight (Monoisotopic): 526.1871 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -0.43 |
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] |
Source
Source(1):