| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4557087
Max Phase: Preclinical
Molecular Formula: C16H17NO6
Molecular Weight: 319.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)C3
Standard InChI: InChI=1S/C16H17NO6/c1-16(23)5-7-6(3-10(16)19)13(20)11-9(18)4-8(17-2)15(22)12(11)14(7)21/h4,10,17,19-21,23H,3,5H2,1-2H3/t10-,16+/m1/s1
Standard InChI Key: RGZXJPJLJRWMFO-HWPZZCPQSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Phosphotyrosine protein phosphatase 409 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 319.31 | Molecular Weight (Monoisotopic): 319.1056 | AlogP: -0.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 127.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 2.51 |
References
| 1. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V.. (2019) All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment., 166 [PMID:30684866] [10.1016/j.ejmech.2019.01.028] |
| 2. Hou XM, Wang CY, Gerwick WH, Shao CL.. (2019) Marine natural products as potential anti-tubercular agents., 165 [PMID:30685527] [10.1016/j.ejmech.2019.01.026] |
Source
Source(1):