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ID: ALA5219536
Max Phase: Preclinical
Molecular Formula: C33H26O6
Molecular Weight: 518.57
Associated Items:
Representations
Canonical SMILES: COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
Standard InChI: InChI=1S/C33H26O6/c1-37-25-10-4-7-18-13-15-21(31(34)28(18)25)23-17-24(33(36)30-20(23)9-6-12-27(30)39-3)22-16-14-19-8-5-11-26(38-2)29(19)32(22)35/h4-17,34-36H,1-3H3
Standard InChI Key: QNSPJOAEPRYOBU-UHFFFAOYSA-N
Associated Targets(Human)
Mesenchymal stem cells (332 Activities)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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RXRA Tclin Retinoid X receptor alpha (3637 Activities)
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RXRB Tclin Retinoid X receptor beta (726 Activities)
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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
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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 |
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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: 518.57 | Molecular Weight (Monoisotopic): 518.1729 | AlogP: 7.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 6.85 | CX LogD: 6.79 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: 0.53 |
References
| 1. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH.. (2022) Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae., 85 (12.0): [PMID:36475432] [10.1021/acs.jnatprod.2c00791] |
Source
Source(1):