| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873159
Max Phase: Preclinical
Molecular Formula: C13H11N3O4S3
Molecular Weight: 369.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CSc1nc(SCC(=O)O)nc(Sc2ccccc2)n1
Standard InChI: InChI=1S/C13H11N3O4S3/c17-9(18)6-21-11-14-12(22-7-10(19)20)16-13(15-11)23-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,18)(H,19,20)
Standard InChI Key: ARFYXZUPXREEQG-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: 369.45 | Molecular Weight (Monoisotopic): 368.9912 | AlogP: 2.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.27 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.50 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: -3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.95 |
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):