| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1761660
Max Phase: Preclinical
Molecular Formula: C28H35ClN2O3
Molecular Weight: 483.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1[C@H]1CN(CC(=O)N2CCCCC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3/t24-,25-/m1/s1
Standard InChI Key: VMCQFERNKVBDRT-JWQCQUIFSA-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: 483.05 | Molecular Weight (Monoisotopic): 482.2336 | AlogP: 5.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -0.46 |
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):