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ID: ALA4452643
Max Phase: Preclinical
Molecular Formula: C23H24O6
Molecular Weight: 396.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc(O)cc5OC431)C2=O
Standard InChI: InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3
Standard InChI Key: XCRBRZWMQVMPIY-UHFFFAOYSA-N
Associated Targets(Human)
Breast carcinoma cell 217 Activities
A549 127892 Activities
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BGC-823 3035 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 396.44 | Molecular Weight (Monoisotopic): 396.1573 | AlogP: 3.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.81 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: 3.58 |
References
| 1. Chantarasriwong O, Milcarek AT, Morales TH, Settle AL, Rezende CO, Althufairi BD, Theodoraki MA, Alpaugh ML, Theodorakis EA.. (2019) Synthesis, structure-activity relationship and in vitro pharmacodynamics of A-ring modified caged xanthones in a preclinical model of inflammatory breast cancer., 168 [PMID:30831408] [10.1016/j.ejmech.2019.02.047] |
| 2. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD.. (2019) Potential Anticancer Agents Characterized from Selected Tropical Plants., 82 (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018] |
| 3. Xu X, Wu Y, Hu M, Li X, Gu C, You Q, Zhang X.. (2016) Structure-activity relationship of Garcinia xanthones analogues: Potent Hsp90 inhibitors with cytotoxicity and antiangiogenesis activity., 24 (19): [PMID:27527413] [10.1016/j.bmc.2016.07.067] |
Source
Source(1):