| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4634720
Max Phase: Preclinical
Molecular Formula: C16H17ClO5
Molecular Weight: 324.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1OC(=O)c2c(O)cc(O)c(Cl)c2/C=C/CC/C=C/[C@@H]1O
Standard InChI: InChI=1S/C16H17ClO5/c1-9-11(18)7-5-3-2-4-6-10-14(16(21)22-9)12(19)8-13(20)15(10)17/h4-9,11,18-20H,2-3H2,1H3/b6-4+,7-5+/t9-,11+/m1/s1
Standard InChI Key: KQXVIOVDPLNPLZ-MJUWSYLBSA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 324.76 | Molecular Weight (Monoisotopic): 324.0765 | AlogP: 3.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: 1.96 |
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):