| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874433
Max Phase: Preclinical
Molecular Formula: C16H17N3O4S2
Molecular Weight: 379.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2nc(SCC(=O)O)nc(SCC(=O)O)n2)c(C)c1
Standard InChI: InChI=1S/C16H17N3O4S2/c1-8-4-9(2)13(10(3)5-8)14-17-15(24-6-11(20)21)19-16(18-14)25-7-12(22)23/h4-5H,6-7H2,1-3H3,(H,20,21)(H,22,23)
Standard InChI Key: DMSXDMAKXJVPLA-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: 379.46 | Molecular Weight (Monoisotopic): 379.0660 | AlogP: 2.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.27 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.18 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: -2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.65 |
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):