| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3763513
Max Phase: Preclinical
Molecular Formula: C21H23NO4S
Molecular Weight: 385.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1=CC[C@H](CS(=O)(=O)c2nc3ccccc3o2)[C@@]12C=CC(=O)CC2
Standard InChI: InChI=1S/C21H23NO4S/c1-14(2)17-8-7-15(21(17)11-9-16(23)10-12-21)13-27(24,25)20-22-18-5-3-4-6-19(18)26-20/h3-6,8-9,11,14-15H,7,10,12-13H2,1-2H3/t15-,21+/m1/s1
Standard InChI Key: UDJGASNQOSBFLY-VFNWGFHPSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 2 1168 Activities
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
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BJ 6930 Activities
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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: 385.49 | Molecular Weight (Monoisotopic): 385.1348 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: 0.76 |
References
| 1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F.. (2016) Synthesis and evaluation of colletoic acid core derivatives., 110 [PMID:26820555] [10.1016/j.ejmech.2016.01.027] |
Source
Source(1):