| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4645360
Max Phase: Preclinical
Molecular Formula: C19H21ClO7
Molecular Weight: 396.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C=CC=C2Cc3c(Cl)c(O)cc(O)c3C(=O)O[C@H](C)C[C@@H](O)[C@H]1O2
Standard InChI: InChI=1S/C19H21ClO7/c1-9-6-14(23)18-15(25-2)5-3-4-10(27-18)7-11-16(19(24)26-9)12(21)8-13(22)17(11)20/h3-5,8-9,14-15,18,21-23H,6-7H2,1-2H3/t9-,14-,15-,18-/m1/s1
Standard InChI Key: PFCDNPXDJULMLA-POFSUORWSA-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: 396.82 | Molecular Weight (Monoisotopic): 396.0976 | AlogP: 2.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.02 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: 2.23 |
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):