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ID: ALA3764226
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C[C@@]2(CC1)C(COCc1ccccc1)=CC[C@@H]2CO
Standard InChI: InChI=1S/C19H22O3/c20-12-16-6-7-17(19(16)10-8-18(21)9-11-19)14-22-13-15-4-2-1-3-5-15/h1-5,7-8,10,16,20H,6,9,11-14H2/t16-,19+/m1/s1
Standard InChI Key: BBHBYVMLXQWNLR-APWZRJJASA-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: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 1.52 |
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):