| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567205
Max Phase: Preclinical
Molecular Formula: C20H18N2O8S
Molecular Weight: 446.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3OC)cc2c1
Standard InChI: InChI=1S/C20H18N2O8S/c1-28-16-6-3-13-4-7-17(10-14(13)9-16)30-12-20(23)21-31(26,27)19-8-5-15(22(24)25)11-18(19)29-2/h3-11H,12H2,1-2H3,(H,21,23)
Standard InChI Key: AJSIZYODINGFTH-UHFFFAOYSA-N
Associated Targets(Human)
Rap guanine nucleotide exchange factor 3 15528 Activities
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: 446.44 | Molecular Weight (Monoisotopic): 446.0784 | AlogP: 2.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.07 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.21 |
References
| 1. Wang P, Luchowska-Stańska U, van Basten B, Chen H, Liu Z, Wiejak J, Whelan P, Morgan D, Lochhead E, Barker G, Rehmann H, Yarwood SJ, Zhou J.. (2020) Synthesis and Biochemical Evaluation of Noncyclic Nucleotide Exchange Proteins Directly Activated by cAMP 1 (EPAC1) Regulators., 63 (10): [PMID:32340447] [10.1021/acs.jmedchem.9b02094] |
Source
Source(1):