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ID: ALA4213915
Max Phase: Preclinical
Molecular Formula: C18H16O5
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1Cc2ccccc2C(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H16O5/c1-10-6-11-4-2-3-5-14(11)15(20)8-12-7-13(19)9-16(21)17(12)18(22)23-10/h2-5,7,9-10,19,21H,6,8H2,1H3/t10-/m1/s1
Standard InChI Key: BMBJOTSBVCXPMP-SNVBAGLBSA-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: 312.32 | Molecular Weight (Monoisotopic): 312.0998 | AlogP: 2.62 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 1.41 |
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):