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ID: ALA4290236
Max Phase: Preclinical
Molecular Formula: C19H18O4
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3
Standard InChI: InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3
Standard InChI Key: AZZOSPOHDDQAFO-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1029 Activities
Acetylcholinesterase 18204 Activities
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Butyrylcholinesterase 7174 Activities
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Indoleamine 2,3-dioxygenase 6650 Activities
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Tryptophan 2,3-dioxygenase 1554 Activities
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Molecule Features
| 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 |
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: 310.35 | Molecular Weight (Monoisotopic): 310.1205 | AlogP: 3.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.42 | 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: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 1.43 |
References
| 1. Hatfield MJ, Binder RJ, Gannon R, Fratt EM, Bowling J, Potter PM.. (2018) Potent, Irreversible Inhibition of Human Carboxylesterases by Tanshinone Anhydrides Isolated from Salvia miltiorrhiza ("Danshen")., 81 (11): [PMID:30351923] [10.1021/acs.jnatprod.8b00378] |
| 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] |
Source
Source(1):