| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472901
Max Phase: Preclinical
Molecular Formula: C15H15NO7S2
Molecular Weight: 385.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
Standard InChI: InChI=1S/C15H15NO7S2/c1-21-13-9(4-5-11(17)18)7-10(14-15(13)23-8-22-14)16-25(19,20)12-3-2-6-24-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
Standard InChI Key: OQSFIKDVHDGZCO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Pleckstrin 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Connector enhancer of kinase suppressor of ras 1 225 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pleckstrin homology domain-containing family A member 7 9 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 |
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Properties
| Molecular Weight: 385.42 | Molecular Weight (Monoisotopic): 385.0290 | AlogP: 2.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.16 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: -2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.75 |
References
| 1. (2018) Methods and compositions for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):