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ID: ALA2402166
Max Phase: Preclinical
Molecular Formula: C27H28O5
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCC=C)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C27H28O5/c1-5-13-31-23-11-7-19(17-25(23)29-3)15-21-9-10-22(27(21)28)16-20-8-12-24(32-14-6-2)26(18-20)30-4/h5-8,11-12,15-18H,1-2,9-10,13-14H2,3-4H3/b21-15+,22-16+
Standard InChI Key: OGZFDKQGRDZPER-YHARCJFQSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
11-beta-hydroxysteroid dehydrogenase 2 1168 Activities
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Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 202 Activities
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11-beta-hydroxysteroid dehydrogenase 2 82 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: 432.52 | Molecular Weight (Monoisotopic): 432.1937 | AlogP: 5.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.15 |
References
| 1. Lin H, Hu GX, Guo J, Ge Y, Liang G, Lian QQ, Chu Y, Yuan X, Huang P, Ge RS.. (2013) Mono-carbonyl curcumin analogues as 11β-hydroxysteroid dehydrogenase 1 inhibitors., 23 (15): [PMID:23800686] [10.1016/j.bmcl.2013.05.080] |
Source
Source(1):