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ID: ALA3765590
Max Phase: Preclinical
Molecular Formula: C20H25NO2S
Molecular Weight: 343.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1=CC[C@H](C(=O)NCCc2cccs2)[C@@]12C=CC(=O)CC2
Standard InChI: InChI=1S/C20H25NO2S/c1-14(2)17-5-6-18(20(17)10-7-15(22)8-11-20)19(23)21-12-9-16-4-3-13-24-16/h3-5,7,10,13-14,18H,6,8-9,11-12H2,1-2H3,(H,21,23)/t18-,20-/m1/s1
Standard InChI Key: GEZNXYILQHUDNW-UYAOXDASSA-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: 343.49 | Molecular Weight (Monoisotopic): 343.1606 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.17 | 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: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: 0.28 |
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):