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ID: ALA4202672
Max Phase: Preclinical
Molecular Formula: C19H20O7
Molecular Weight: 360.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1CC1=C(O)C(=O)C[C@@H]1C[C@H](C)OC2=O
Standard InChI: InChI=1S/C19H20O7/c1-8-3-9-4-14(21)17(22)11(9)7-15-18(26-15)12-5-10(24-2)6-13(20)16(12)19(23)25-8/h5-6,8-9,15,18,20,22H,3-4,7H2,1-2H3/t8-,9-,15+,18+/m0/s1
Standard InChI Key: ADTJGNWKVRRFSM-KSXIFDKSSA-N
Associated Targets(Human)
HeLa 62764 Activities
A549 127892 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Fusarium verticillioides 912 Activities
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Phytophthora litchii 18 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: 360.36 | Molecular Weight (Monoisotopic): 360.1209 | AlogP: 2.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 105.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.27 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 1.79 |
References
| 1. Xu L, Wu P, Xue J, Molnar I, Wei X.. (2017) Antifungal and Cytotoxic β-Resorcylic Acid Lactones from a Paecilomyces Species., 80 (8): [PMID:28749671] [10.1021/acs.jnatprod.7b00066] |
Source
Source(1):