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ID: ALA1761647
Max Phase: Preclinical
Molecular Formula: C23H26ClNO3
Molecular Weight: 399.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)[C@@H](c1ccccc1Cl)CN(CC(=O)O)C(=O)[C@@H]2CC(C)C
Standard InChI: InChI=1S/C23H26ClNO3/c1-14(2)10-19-16-9-8-15(3)11-18(16)20(17-6-4-5-7-21(17)24)12-25(23(19)28)13-22(26)27/h4-9,11,14,19-20H,10,12-13H2,1-3H3,(H,26,27)/t19-,20-/m1/s1
Standard InChI Key: GDJRPHAADWFEKK-WOJBJXKFSA-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: 399.92 | Molecular Weight (Monoisotopic): 399.1601 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -0.07 |
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):