| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1761654
Max Phase: Preclinical
Molecular Formula: C22H23BrClNO3
Molecular Weight: 464.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Br)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C22H23BrClNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
Standard InChI Key: FIXFRXKZQMMDHW-RTBURBONSA-N
Associated Targets(Human)
Squalene synthetase 333 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 464.79 | Molecular Weight (Monoisotopic): 463.0550 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.54 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.09 |
References
| 1. Griebenow N, Flessner T, Buchmueller A, Raabe M, Bischoff H, Kolkhof P.. (2011) Identification and optimization of tetrahydro-2H-3-benzazepin-2-ones as squalene synthase inhibitors., 21 (8): [PMID:21396815] [10.1016/j.bmcl.2011.02.004] |
Source
Source(1):