ID: ALA578036
Chembl Id: CHEMBL578036
Cas Number: 76843-23-7
PubChem CID: 619402
Max Phase: Preclinical
Molecular Formula: C19H18O4
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
Standard InChI: InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
Standard InChI Key: CEHVTERMWMYLCP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.35 | Molecular Weight (Monoisotopic): 310.1205 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: 1.90 |
| 1. Wan AK, Leung SW, Zhu DY, Man RY.. (2008) Vascular effects of different lipophilic components of "Danshen", a traditional Chinese medicine, in the isolated porcine coronary artery., 71 (11): [PMID:18855446] [10.1021/np800119k] |
| 2. Liu J, Ren J, Yang K, Chen S, Yang X, Zhao QS.. (2022) Discovery and biological evaluation of tanshinone derivatives as potent dual inhibitors of indoleamine 2, 3-dioxygenase 1 and tryptophan 2, 3-dioxygenase., 235 [PMID:35358772] [10.1016/j.ejmech.2022.114294] |
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