| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534558
Max Phase: Preclinical
Molecular Formula: C16H17NO7
Molecular Weight: 335.31
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)[C@H]3O
Standard InChI: InChI=1S/C16H17NO7/c1-16(24)4-5-8(14(22)15(16)23)13(21)9-7(18)3-6(17-2)12(20)10(9)11(5)19/h3,14-15,17,19,21-24H,4H2,1-2H3/t14-,15+,16-/m0/s1
Standard InChI Key: WYGZFTFYRWQQTA-XHSDSOJGSA-N
Associated Targets(Human)
MCF7 126967 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: 335.31 | Molecular Weight (Monoisotopic): 335.1005 | AlogP: -0.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 147.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: -0.18 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 2.57 |
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):