| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474905
Max Phase: Preclinical
Molecular Formula: C16H12N2O8S2
Molecular Weight: 424.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1COC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
Standard InChI: InChI=1S/C16H12N2O8S2/c19-11-7-24-16(21)18(11)4-3-9-6-10(14-15(13(9)20)26-8-25-14)17-28(22,23)12-2-1-5-27-12/h1-6,17,20H,7-8H2/b4-3+
Standard InChI Key: LLQKYCITHDSEFU-ONEGZZNKSA-N
Associated Targets(Human)
NCI-H1975 4994 Activities
NCI-H226 44470 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H1373 66 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 424.41 | Molecular Weight (Monoisotopic): 424.0035 | AlogP: 1.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.47 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.81 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.72 |
References
| 1. (2018) Methods and compositions for inhibiting cnksr1, |
Source
Source(1):