| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178905
Max Phase: Preclinical
Molecular Formula: C18H18O4
Molecular Weight: 298.34
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2CC(=O)c3cc(OC)cc(OC)c32)cc1
Standard InChI: InChI=1S/C18H18O4/c1-20-12-6-4-11(5-7-12)14-10-16(19)15-8-13(21-2)9-17(22-3)18(14)15/h4-9,14H,10H2,1-3H3/t14-/m1/s1
Standard InChI Key: OYJBHGSSAJNKJF-CQSZACIVSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 Activities)
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MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Map2k3 Dual specificity mitogen-activated protein kinase kinase 3 (3 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 298.34 | Molecular Weight (Monoisotopic): 298.1205 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: 0.57 |
References
| 1. Tang ML, Li H, Ning JF, Shen X, Sun X.. (2022) Discovery of First-in-Class TAK1-MKK3 Protein-Protein Interaction (PPI) Inhibitor (R)-STU104 for the Treatment of Ulcerative Colitis through Modulating TNF-α Production., 65 (9.0): [PMID:35442672] [10.1021/acs.jmedchem.1c02198] |
Source
Source(1):