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ID: ALA4640463
Max Phase: Preclinical
Molecular Formula: C18H22O7
Molecular Weight: 350.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H]2CC[C@H](CC(=O)Cc3cc(O)cc(O)c3C(=O)O1)O2
Standard InChI: InChI=1S/C18H22O7/c1-9-4-14(21)16-3-2-13(25-16)7-11(19)5-10-6-12(20)8-15(22)17(10)18(23)24-9/h6,8-9,13-14,16,20-22H,2-5,7H2,1H3/t9-,13-,14-,16+/m1/s1
Standard InChI Key: UVRBCCIIMMNLCD-OLUKKTBOSA-N
Associated Targets(Human)
A549 127892 Activities
769-P 491 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
B-cell line 200 Activities
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Molecule Features
| Natural Product: No | 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: 350.37 | Molecular Weight (Monoisotopic): 350.1366 | AlogP: 1.46 | #Rotatable Bonds: 0 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 2.41 |
References
| 1. Zhou J, Gao Y, Chang JL, Yu HY, Chen J, Zhou M, Meng XG, Ruan HL.. (2020) Resorcylic Acid Lactones from an Ilyonectria sp., 83 (5): [PMID:32323537] [10.1021/acs.jnatprod.9b01167] |
Source
Source(1):