| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858731
Max Phase: Preclinical
Molecular Formula: C12H17ClN4O5S2
Molecular Weight: 361.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[N+]1(c2nc(SCC(=O)O)nc(SCC(=O)O)n2)CCOCC1.[Cl-]
Standard InChI: InChI=1S/C12H16N4O5S2.ClH/c1-16(2-4-21-5-3-16)10-13-11(22-6-8(17)18)15-12(14-10)23-7-9(19)20;/h2-7H2,1H3,(H-,17,18,19,20);1H
Standard InChI Key: IHFYNQSSMVKEFY-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: 361.43 | Molecular Weight (Monoisotopic): 361.0635 | AlogP: 0.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.50 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.56 | CX Basic pKa: | CX LogP: -2.68 | CX LogD: -5.34 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.54 |
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):