| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869833
Max Phase: Preclinical
Molecular Formula: C7H8N2O2S
Molecular Weight: 184.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(SCC(=O)O)ncn1
Standard InChI: InChI=1S/C7H8N2O2S/c1-5-2-6(9-4-8-5)12-3-7(10)11/h2,4H,3H2,1H3,(H,10,11)
Standard InChI Key: CFSNFUIDTYQLSG-UHFFFAOYSA-N
Associated Targets(Human)
Stromal cell-derived factor 1 156 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: 184.22 | Molecular Weight (Monoisotopic): 184.0306 | AlogP: 0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.08 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.42 | CX Basic pKa: 2.25 | CX LogP: 0.14 | CX LogD: -2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: -1.32 |
References
| 1. Sprague DJ, Getschman AE, Fenske TG, Volkman BF, Smith BC.. (2021) Trisubstituted 1,3,5-Triazines: The First Ligands of the sY12-Binding Pocket on Chemokine CXCL12., 12 (11.0): [PMID:34795867] [10.1021/acsmedchemlett.1c00388] |
Source
Source(1):