| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199921
Max Phase: Preclinical
Molecular Formula: C13H7NO6S
Molecular Weight: 305.27
Associated Items:
Representations
Canonical SMILES: COc1nsc2c1C(=O)c1c(O)ccc(C(=O)O)c1C2=O
Standard InChI: InChI=1S/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)
Standard InChI Key: NTXPGPUNJDYDFF-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 305.27 | Molecular Weight (Monoisotopic): 304.9994 | AlogP: 1.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.79 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.13 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: -1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 0.28 |
References
| 1. Davis LJ, Maldonado AC, Khin M, Krunic A, Burdette JE, Orjala J.. (2022) Aulosirazoles B and C from the Cyanobacterium Nostoc sp. UIC 10771: Analogues of an Isothiazolonaphthoquinone Scaffold that Activate Nuclear Transcription Factor FOXO3a in Ovarian Cancer Cells., 85 (3.0): [PMID:35100504] [10.1021/acs.jnatprod.1c01030] |
Source
Source(1):