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ID: ALA2402167
Max Phase: Preclinical
Molecular Formula: C29H34O7
Molecular Weight: 494.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(OC3CCCCO3)c(OC)c2)ccc1OC1CCCCO1
Standard InChI: InChI=1S/C29H34O7/c1-31-26-19-21(11-15-24(26)35-28-7-3-5-17-33-28)9-13-23(30)14-10-22-12-16-25(27(20-22)32-2)36-29-8-4-6-18-34-29/h9-16,19-20,28-29H,3-8,17-18H2,1-2H3/b13-9+,14-10+
Standard InChI Key: SXUDATWRYUURAA-UTLPMFLDSA-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: 494.58 | Molecular Weight (Monoisotopic): 494.2305 | AlogP: 5.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: 0.26 |
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):