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ID: ALA1940078
Max Phase: Preclinical
Molecular Formula: C15H21BrO3
Molecular Weight: 329.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C[C@@H](Br)C(=O)[C@@H](C)[C@H]21
Standard InChI: InChI=1S/C15H21BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h7-11,13H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,13-,15-/m0/s1
Standard InChI Key: GYRJMKLTOVDJSG-MELONOIFSA-N
Associated Targets(Human)
A549 127892 Activities
Nuclear factor NF-kappa-B p65 subunit 627 Activities
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NF-kappaB inhibitor alpha 187 Activities
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Intercellular adhesion molecule-1 260 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: 329.23 | Molecular Weight (Monoisotopic): 328.0674 | AlogP: 2.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: 2.30 |
References
| 1. Tamura R, Chen Y, Shinozaki M, Arao K, Wang L, Tang W, Hirano S, Ogura H, Mitsui T, Taketani S, Ando M, Kataoka T.. (2012) Eudesmane-type sesquiterpene lactones inhibit multiple steps in the NF-κB signaling pathway induced by inflammatory cytokines., 22 (1): [PMID:22153345] [10.1016/j.bmcl.2011.11.029] |
| 2. Wang J, Su S, Zhang S, Zhai S, Sheng R, Wu W, Guo R.. (2019) Structure-activity relationship and synthetic methodologies of α-santonin derivatives with diverse bioactivities: A mini-review., 175 [PMID:31082765] [10.1016/j.ejmech.2019.04.066] |
Source
Source(1):