| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518916
Max Phase: Preclinical
Molecular Formula: C17H22N2O6S2
Molecular Weight: 414.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CNC(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C17H22N2O6S2/c1-19(14-9-10-27(24,25)12-14)17(21)11-18-16(20)8-5-13-3-6-15(7-4-13)26(2,22)23/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+
Standard InChI Key: NRTIKCITYZDNBM-VMPITWQZSA-N
Associated Targets(Human)
KLF5 Tchem Kruppel-like factor 5 (178 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: 414.51 | Molecular Weight (Monoisotopic): 414.0919 | AlogP: -0.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: | CX LogP: -1.71 | CX LogD: -1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.75 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):