| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634373
Max Phase: Preclinical
Molecular Formula: C20H21ClO8
Molecular Weight: 424.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H]2O[C@H]2[C@@H]2O[C@@H]2/C=C/[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C20H21ClO8/c1-8-4-15-19(29-15)18-14(28-18)3-2-9(22)5-10(23)6-11-16(20(26)27-8)12(24)7-13(25)17(11)21/h2-3,7-9,14-15,18-19,22,24-25H,4-6H2,1H3/b3-2+/t8-,9-,14-,15+,18-,19-/m1/s1
Standard InChI Key: JZICSEPIPKWDGA-PSCJQPGNSA-N
Associated Targets(Human)
A549 127892 Activities
769-P 491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
B-cell line 200 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 424.83 | Molecular Weight (Monoisotopic): 424.0925 | AlogP: 1.65 | #Rotatable Bonds: 0 |
| Polar Surface Area: 129.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.02 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 2.27 |
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):