| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875237
Max Phase: Preclinical
Molecular Formula: C17H21N3O4S2
Molecular Weight: 395.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CSc1nc(SCC(=O)O)nc(C2C3CC4CC(C3)CC2C4)n1
Standard InChI: InChI=1S/C17H21N3O4S2/c21-12(22)6-25-16-18-15(19-17(20-16)26-7-13(23)24)14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2,(H,21,22)(H,23,24)
Standard InChI Key: PDHXMOHYVSFMBG-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: 395.51 | Molecular Weight (Monoisotopic): 395.0973 | AlogP: 2.76 | #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: 2.94 | CX Basic pKa: 0.81 | CX LogP: 3.51 | CX LogD: -3.42 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.51 |
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):